ISDA: 9TOS

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	?	295	1 M citric acid, 20% (w/v) NaCl, 5% (w/v) PEG 6000, pH 3.0.

Unit Cell:

a: 78.961 Å b: 78.961 Å c: 38.262 Å α: 90.00° β: 90.00° γ: 90.00°

Symmetry:

Space Group: P 43 21 2

Crystal Properties:

Matthew's Coefficient: 2.08 Solvent Content: 40.89

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	FOURIER SYNTHESIS	FREE R-VALUE	1.67	55.83	14514	726	99.64	0.1810	0.2183	?

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
1.67	55.84	99.99	?	?	2.342	48.17	?	14565	?	?	?

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	1.67	1.6988	99.86	?	?	0.795	22.92	?

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
SYNCHROTRON	DIAMOND BEAMLINE I24	0.9998	Diamond	I24

Software