ISDA: 9O5G

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	5.5	289	50mM NaOAc, 0.5M Li2SO4, 1.0M Ammonium SO4

Unit Cell:

a: 58.917 Å b: 83.683 Å c: 95.523 Å α: 90.00° β: 91.64° γ: 90.00°

Symmetry:

Space Group: P 1 21 1

Crystal Properties:

Matthew's Coefficient: 2.65 Solvent Content: 53.55

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
NEUTRON DIFFRACTION	MOLECULAR REPLACEMENT	FREE R-VALUE	2.10	36.58	36440	1901	67.5	?	0.327	19.20

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
2.1	50.7	76.6	0.224	?	6.3	5.2	?	40997	?	?	?

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	2.1	2.21	62.7	?	?	2.5	5.5	?

Diffraction

Diffraction experiment

Crystal ID	Scattering Type	Data Collection Temprature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1		293 K			?

Radiation Source

Source	Type	Wavelength List	Synchrotron Site	Beamline
NUCLEAR REACTOR	ILL BEAMLINE LADI III	2.8-3.75	ILL	LADI III

Software