ISDA: 8TCX

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	?	293	Reservoir contained 400 mM Li2SO4, 20% (w/v) PEG 3350, and 0.1 M HEPES at pH 7.5. Enzyme solution contained 16 mM 2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-carboxylic acid. Crystal was soaked in cryobuffer containing 0 mM Li2SO4, 20% PEG 200, and 25 mM 2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-carboxylic acid

Unit Cell:

a: 110.370 Å b: 179.400 Å c: 88.259 Å α: 90.00° β: 106.93° γ: 90.00°

Symmetry:

Space Group: C 1 2 1

Crystal Properties:

Matthew's Coefficient: 2.46 Solvent Content: 50.07

Refinement Statistics

Diffraction ID	Structure Solution Method	Cross Validation Method	Resolution Limit (High)	Resolution Limit (Low)	Number of Reflections (Observed)	Number of Reflections (R-free)	Percent Reflections (Observed)	R-Work	R-Free	Mean Isotropic
X-RAY DIFFRACTION	FOURIER SYNTHESIS	FREE R-VALUE	1.72	91.00	164208	8136	94.70	0.1881	0.2156	?

Data Collection

Overall

Resolution Limit (High)	Resolution Limit (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1.72	91.00	94.9	0.081	?	10.7	4.6	?	164433	?	?	?

Highest Resolution Shell

#	Resolution Limits (Low)	Resolution Limits (High)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.72	1.75	?	95.3	?	?	4.6	?

Diffraction

Diffraction experiment

Crystal ID	Scattering Type	Data Collection Temprature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1		100 K			?

Radiation Source

Source	Type	Wavelength List	Synchrotron Site	Beamline
SYNCHROTRON	APS BEAMLINE 24-ID-C	0.97918	APS	24-ID-C

Software