ISDA: 31BN

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	5	293	24% (w/v) PEG3000 0.1 M Na3(C6H5O7)2 pH 5.0

Unit Cell:

a: 53.100 Å b: 87.410 Å c: 91.900 Å α: 90.000° β: 103.420° γ: 90.000°

Symmetry:

Space Group: P 1 21 1

Crystal Properties:

Matthew's Coefficient: 2.36 Solvent Content: 47.92

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	1.90	43.70	63530	3036	98.74	0.1647	0.2061	47.85

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
1.9	43.71	98.74	0.06859	?	12.99	7.1	?	63554	?	?	34.29

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	1.9	1.93	?	?	?	1.49	?	?

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	ESRF BEAMLINE ID30B	0.9677	ESRF	ID30B

Software