ISDA: 9YJM

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	5.0	291	0.1 M NaOAc pH 5.0, 0.2 M (NH4)2SO4, and 20% PEG 3350

Unit Cell:

a: 67.417 Å b: 67.417 Å c: 60.798 Å α: 90.00° β: 90.00° γ: 120.00°

Symmetry:

Space Group: P 31 2 1

Crystal Properties:

Matthew's Coefficient: 2.49 Solvent Content: 50.65

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	2.4	40	4337	219	68.4	?	0.256	35.84

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
2.4	41.74	81.3	0.143	?	5.7	5.6	?	5059	?	?	?

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	2.4	2.53	64.3	?	?	2.4	4.0	?

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	ORNL High Flux Isotope Reactor BEAMLINE CG4D	2.8-4.5	ORNL High Flux Isotope Reactor	CG4D

Software