ISDA: 36JF

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	8	298	0.1 M TRIS PH 8, 25 mM MAGNESIUM CHLORIDE, 20% (W/V) PEG3350, 10 mM compound

Unit Cell:

a: 91.373 Å b: 91.373 Å c: 119.441 Å α: 90.000° β: 90.000° γ: 120.000°

Symmetry:

Space Group: H 3

Crystal Properties:

Matthew's Coefficient: 2.73 Solvent Content: 55.02

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	2.30	30.02	16484	827	99.77	0.2040	0.2590	44.61

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
2.30	50	99.9	0.118	?	10.42	5.4	?	16512	?	?	?

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	2.30	2.38	99.8	?	?	1.56	4.4	?

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
SEALED TUBE	RIGAKU MICROMAX-003	1.5418	?	?

Software