1W3Y

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6		62% SATURATED AMMONIUM SULFATE, 100 MM SODIUM CACODYLATE PH6.00, 100 MM SODIUM CHLORIDE, 10 MM EDTA, 2% DIOXANE

Crystal Properties
Matthews coefficient	Solvent content
2.65	53.54

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	93	CCD	ADSC CCD			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 5.0.1		ALS	5.0.1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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	1.65	45.91	99.6	0.07	22.8	5.8		106633			20.4

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.65	1.71	99		0.88	1.3	5.7

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	OTHER	THROUGHOUT	1.65	45.91	106633	5349	99.6	0.1924	0.1924	0.21	RANDOM	24

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
6.258			-0.415		-5.843

RMS Deviations
Key	Refinement Restraint Deviation
c_improper_angle_d	2.95
c_scangle_it	2.95
c_dihedral_angle_d	1.95
c_scbond_it	1.95
c_mcangle_it	1.67
c_angle_deg	1.25378
c_mcbond_it	1.11
c_bond_d	0.004925
c_bond_d_na
c_bond_d_prot

RMS Deviations
Key	Refinement Restraint Deviation
c_improper_angle_d	2.95
c_scangle_it	2.95
c_dihedral_angle_d	1.95
c_scbond_it	1.95
c_mcangle_it	1.67
c_angle_deg	1.25378
c_mcbond_it	1.11
c_bond_d	0.004925
c_bond_d_na
c_bond_d_prot
c_angle_d
c_angle_d_na
c_angle_d_prot
c_angle_deg_na
c_angle_deg_prot
c_dihedral_angle_d_na
c_dihedral_angle_d_prot
c_improper_angle_d_na
c_improper_angle_d_prot