ISDA: 4ANI

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION

Unit Cell:

a: 279.975 Å b: 279.975 Å c: 278.820 Å α: 90.00° β: 90.00° γ: 90.00°

Symmetry:

Space Group: I 41 2 2

Crystal Properties:

Matthew's Coefficient: 4.31 Solvent Content: 71

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	MAD	?	4.094	26.221	41248	2083	94.78	0.2773	0.3474	?

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
4.09	26.22	94.8	0.09	?	32.30	8.5	?	41248	?	2.0	143.41

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	4.10	4.35	94.5		?	2.80	8.7

Diffraction

Diffraction experiment

Crystal ID	Scattering Type	Data Collection Temprature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1		273 K

Radiation Source

Source	Type	Wavelength List	Synchrotron Site	Beamline
SYNCHROTRON	NSRRC BEAMLINE BL13B1	1.02249, 1.03964	NSRRC	BL13B1

Software