ISDA: 5TXU

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	7	290	Protein: 7.0 mg/ml, 0.5M Sodium chloride, 0.05M Tris-HCl pH=7.2, 1/100 (v/v) Elastase, 2mM CB1. Crystallization condiction: Sodium Malonate 2M, pH 7

Unit Cell:

a: 98.043 Å b: 98.043 Å c: 108.241 Å α: 90.00° β: 90.00° γ: 120.00°

Symmetry:

Space Group: P 31 2 1

Crystal Properties:

Matthew's Coefficient: 3.75 Solvent Content: 67.19

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	MOLECULAR REPLACEMENT	THROUGHOUT	1.95	29.06	42138	2094	99.87	0.16005	0.18397	44.319

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
1.95	30.0	100	0.130	0.130	15.37	9.3	?	44267	?	-3.0	?

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	1.95	1.98	100	?	?	5.1	9.4	?

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 21-ID-F	0.97872	APS	21-ID-F

Software