The biggest change for the X-ray Facility has been moving into it's new home in Room 737. The renovation was not without problems, however. The original completion date was 15 Jan 96. There were many delays and problems with the contractors. The renovation was not complete even as the CAD4 and new CAD4-MACH were installed in Room 737 at the end of March.
At present, the first phase of the renovation is complete. The first phase entailed renovating the room and installing the diffractometers. In phase 1, the diffractometers are to be cooled by tap water. In phase 2, additional renovation is to take place so that the diffractometers will be cooled by a water chiller on the 8th floor. At present, phase 2 is in the design stage and the chiller is to arrive on campus any day now. The water chiller was to have been shipped by the manufacturer on 16 August. I have not received any indication from Ken Hanck as to when the phase 2 renovations will be complete.
Currently, the air conditioning unit which was installed as part of phase 1 is broken. A replacement unit is on campus, and Physical Plant is fashioning a mount which will hold the new unit on the roof. The loss of air conditioning has caused some problems. The vendor's specifications for the room is a temperature between 64-72 deg F and relative humidity between 40-60 percent should be maintained. The temperature in the room has varied from approximately 55 deg F (the contractor neglected to connect the temperature controller to the unit) to 89 deg F. I pester Ken about this often, but he as not been given a date by Physical Plant when the new colling unit will be installed.
Status of Current Facility Equipment
The Facility's equipment consists of the following:
For the major pieces of equipment, the CAD4-MACH, the LT device, microscope, and the computers are all in good working order. However, the CAD4 has recently developed a problem. This problem initially looked like an alignment problem. The alignment checked out ok, and it appears that a possible cause is a bad encoder (an encoder tells the computer where the diffractometer thinks it's circles are). I am working with Nonius to determine if this is actually the case.
Statistics of Samples Submitted and Structures Solved
Usage of the Facility is increasing, but is still not near running at capacity. In fiscal year 1996 (FY96) there were 73 samples submitted. Here is how they break down:
Samples submitted 73 Complete structure determinations 23 Unit cell determinations only 16 (a) Data Collection only 8 Unsuitable samples (no diffraction, multiple xtals, etc.) 26 Here are the analogous figures for the period Jan. 1996 to the present. Samples submitted 45 Complete structure determinations 12 Unit cell determinations only 9 (a) Data Collection only 5 Unsuitable samples (no diffraction, multiple xtals, etc.) 12 Structures in Progress 2 Samples in Queue 5 (a) Some of these were submitted as structure determinations, but were then aborted either because the cell matched a known compound, or the crystal did not diffract out to high enough angle to make structure solution a likely event had the analysis continued.
Financial Status of Facility
The financial picture of the Facility is a little more complicated than it was last year. This is due to the remaining equipment grant monies needing to be spent. The rate schedule is presented first, then statements of the Facility trust fund, the NSF money, and matching funds.
Here is the current rate schedule for the Facility:
Current Rates for X-ray Structure Determination Single Crystal Structure Determination $350. Data Collection Only $250. Cell Determination Only $ 30. Liquid N2 costs (1/2 tank increments) at cost Single Crystal Structure Determination (external) $700.Here is a summary of the Facility trust fund for FY96:
Paid Invoices $7110.00 Unpaid Invoices $ 30.00 Total Income $7140.00 Total Expenses $4014.22 Net Profit/Loss $3125.78
I have divided the money remaining from the equipment grant into the 2 parts, that which was awarded by NSF ($133,000 total) and the matching funds provided by NCSU ($65,000 total). I have done this because I am not sure if the rules which govern how these monies are spent are the same.
Amount awarded by NSF $133,000.00 CAD4-MACH $120,900.00 Cu X-ray tube $ 2,718.90 Huber goniometer heads (3) $ 1,950.00 Supper goniometer heads (4) $ 1,200.00 Axial Photograph Bracket $ 1,635.00 Remaining Funds $ 4,731.10 Amount of NCSU matching funds $ 65,000.00 Microscope $ 11,784.20 Silicon Graphics $ 29,694.00 Haskris Water Chiller $ 8,697.30 Explosion Proof Refridgerator $ 1,192.31 Remaining Funds $ 13,632.19
Points for Discussion
The following several points are topics I would like the Committee to discuss and give feed back to me.
New Output Format
Several of you have asked about a different standard result format. At least one of you feels that the present format is contains too much information, while a couple of you do not like the accordian file folders used to organize the output. After thinking about this for a while, the idea I find most attractive is to present the result in a HyperText format (i.e. readable from a Web browser). The first point to make is that the results would be password protected. After clicking on the link you will be prompted for a passwd (which I will give you personally). After the passwd is successfully validated, there will be an index page which contains links to the following pages: Experimental page, Summary of Crystal Data, atomic coordinates, table of displacement parameters (thermal parameters), bond angles, torsion angles (if appicable), best plane calculations (if relevant) and a final Fobs / Fcalc table. The graphical output will be available in the form of both in line GIF files as well as PostScript files.
The most appealing aspect of this is that the crystallographic output can be cut and pasted directly from the HyperText form into a word processor document. Also, the researcher can also just select to print the Web page if a hardcopy is desired. Most errors in reporting crystallographic results are typographical in nature. This method would eliminate that source of error as well as eliminating the tedium of preparing tables of crystallographic results.
At present I have the software on hand which converts a variety of graphical format to one another. Using this, I have produced GIFs from PostScript files. The image quality is adequate for a Web page, but is inferior on printing. For this reason, I propose to distribute laser printed hardcopies of the PostScript files as well as softcopies of the the PostScript files.
I am currently working on a mock-up of what the results will look like in this format. It should be done by the middle of next week. I will inform you as to where to point your Web browsers to examine this new output format.
Statement of Policy for Facility
Over the past summer there was a discussion/disagreement bewteen Chuck and Jim and myself as to how samples should be prioritized in the queue. The subsequent up shot of this discussion was that I should put together a statement of policy for the X-ray Facility. I have hesitated doing this because after the discussion it seemed to me to be a better idea to either wait and see if the problem became recurrent issue or wait for the Committee to meet and discuss it. The central issue of last summer was does the Facility Director have the ability to commit to getting an outside sample done within a given time period when the queue doesn't have anyone else on it. This then opens up a more general discussion of what degree of flexibility should the X-ray queue have. At present, I do not see this as pressing issue because the diffractometer is running far below capacity. However, I would welcome comments of the Committee members. For food for thought, there are several policy statements from service crystallography facilities available from the Web. I urge the Committee members to take a look at the following hypertext documents to get a feel for what other facilities are doing: Indiana University Molecular Structure Center, Michigan State University and McMaster Unversity . I presented my own opinion on queue management at the Committee meeting last Fall. To reiterate briefly, the queue should be generally first come first serve with exceptions being made to accomodate special needs (e.g. chemical instability, someone needing a result for a poster in the very near future, etc.) Note that not all special needs are equal. Another consideration is to make the most efficent use of instrument time.
I don't to get into a position where several different, conflicting "precedences" are at work and I am have to follow some rote "formula" to resolve the conflict. I think the Director should have sufficent lattitude and flexibility to make queueing decisions which make the best use of instrument time, provide good service and accomodate special needs.
I would appreciate your comments on the issue of policy for the Facility as well as comments on other parts of this report.