ISDA: 11BD

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	?	289.15	26% PEG 400, 0.1 M sodium citrate, pH 4.5, 0.1 M magnesium chloride hexahydrate, 0.1 M sodium chloride, 2% 1,4-dioxane

Unit Cell:

a: 170.610 Å b: 170.610 Å c: 60.470 Å α: 90.000° β: 90.000° γ: 90.000°

Symmetry:

Space Group: I 4

Crystal Properties:

Matthew's Coefficient: 3.20 Solvent Content: 61.58

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	FREE R-VALUE	3.20	38.15	13151	1411	89.98	0.2306	0.2665	174.44

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
3.2	38.15	96.8	0.069	?	6.5	1.8	?	13151	?	?	?

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	3.2	3.42	?	?	?	1.0	?	?

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 22-ID	1.0	APS	22-ID

Software