ISDA: 9YJL

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: 67.201 Å b: 67.201 Å c: 60.814 Å α: 90.00° β: 90.00° γ: 120.00°

Symmetry:

Space Group: P 31 2 1

Crystal Properties:

Matthew's Coefficient: 2.48 Solvent Content: 50.34

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	2.48	14.7	5519	305	93.8	?	0.311	35.69

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
2.48	14.7	95.5	0.201	?	7.6	4.6	?	5519	?	?	?

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	2.48	2.57	80.6	?	?	2.8	3.6	?

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
SPALLATION SOURCE	ORNL Spallation Neutron Source BEAMLINE MANDI	2-4.16	ORNL Spallation Neutron Source	MANDI

Software