ISDA: 9Z1S

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	4.6	298	0.2 M sodium acetate pH 4.6, 0.1 M sodium citrate pH 4.6, 10% w/v PEG 3350

Unit Cell:

a: 84.259 Å b: 30.858 Å c: 27.886 Å α: 90.000° β: 102.048° γ: 90.000°

Symmetry:

Space Group: C 1 2 1

Crystal Properties:

Matthew's Coefficient: 2.20 Solvent Content: 44.01

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	1.75	28.90	7120	706	98.36	0.2104	0.2334	22.28

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
1.75	50.0	98.3	?	?	30.3	6.7	?	7123	?	?	18.51

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	1.75	1.86	96.6	?	?	4.1	5.6	?

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	BRUKER IMUS 3.0 MICROFOCUS	1.541840	?	?

Software