Experiment: 6ZV8

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
other		INHOUSE

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		283	0.02 M phosphate buffer pH 7.5, 27% PEG 8000, 100 mM NaCl

Crystal Properties
Matthews coefficient	Solvent content
2.42	49.17

Symmetry
Space Group	C 1 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	Nonius Kappa CCD	MIRRORS	2012-11-09	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	BRUKER AXS MICROSTAR	1.54187

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	1.59	70.23	89.2	0.06	12.95	2.84		130734		2

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	1.59	1.61	89		0.279		1.96

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	MOLECULAR REPLACEMENT	THROUGHOUT	INHOUSE	1.7	70.22	31333	1618	88.88	0.2052	0.203	0.2473	RANDOM	18.885

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]
0.57		-0.38	-0.45		-0.05

RMS Deviations
Key	Refinement Restraint Deviation
TORSION ANGLES, PERIOD 2 (DEGREES)	33.059
TORSION ANGLES, PERIOD 3 (DEGREES)	14.353
TORSION ANGLES, PERIOD 4 (DEGREES)	12.948
TORSION ANGLES, PERIOD 1 (DEGREES)	6.86
BOND ANGLES REFINED (DEGREES)	2.212
BOND ANGLES OTHERS (DEGREES)	0.915
CHIRAL-CENTER RESTRAINTS (A**3)	0.121
BOND LENGTHS REFINED (A)	0.023
GENERAL PLANES REFINED (A)	0.012
BOND LENGTHS OTHERS (A)	0.002

RMS Deviations
Key	Refinement Restraint Deviation
TORSION ANGLES, PERIOD 2 (DEGREES)	33.059
TORSION ANGLES, PERIOD 3 (DEGREES)	14.353
TORSION ANGLES, PERIOD 4 (DEGREES)	12.948
TORSION ANGLES, PERIOD 1 (DEGREES)	6.86
BOND ANGLES REFINED (DEGREES)	2.212
BOND ANGLES OTHERS (DEGREES)	0.915
CHIRAL-CENTER RESTRAINTS (A**3)	0.121
BOND LENGTHS REFINED (A)	0.023
GENERAL PLANES REFINED (A)	0.012
BOND LENGTHS OTHERS (A)	0.002
GENERAL PLANES OTHERS (A)	0.001
NON-BONDED CONTACTS REFINED (A)
NON-BONDED CONTACTS OTHERS (A)
NON-BONDED TORSION REFINED (A)
NON-BONDED TORSION OTHERS (A)
H-BOND (X...Y) REFINED (A)
SYMMETRY VDW REFINED (A)
SYMMETRY VDW OTHERS (A)
SYMMETRY H-BOND REFINED (A)