6F92

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2WVY

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	292	20% w/v PEG 3350, 0.2 M NaNO3

Crystal Properties
Matthews coefficient	Solvent content
2.13	42.28

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTRIS PILATUS 2M		2014-03-11	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	0.92	Diamond	I04-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	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	1.9	46.73	96.1	0.155	0.203	0.129	0.989	7.1	4.4		216402			14.7

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.9	1.93	96.4		0.941	1.229	0.785	0.506	1.4	4.3

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	2WVY	1.9	46.73	205642	10713	96	0.17829	0.17674	0.20766	RANDOM	23.019

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]
2.02		-0.37	-1.35		-0.65

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.181
r_dihedral_angle_4_deg	14.772
r_dihedral_angle_3_deg	13.321
r_dihedral_angle_1_deg	6.826
r_long_range_B_refined	4.344
r_long_range_B_other	4.344
r_scangle_other	2.537
r_mcangle_it	2.171
r_mcangle_other	2.171
r_scbond_it	1.619

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.181
r_dihedral_angle_4_deg	14.772
r_dihedral_angle_3_deg	13.321
r_dihedral_angle_1_deg	6.826
r_long_range_B_refined	4.344
r_long_range_B_other	4.344
r_scangle_other	2.537
r_mcangle_it	2.171
r_mcangle_other	2.171
r_scbond_it	1.619
r_scbond_other	1.619
r_angle_refined_deg	1.42
r_mcbond_it	1.412
r_mcbond_other	1.412
r_angle_other_deg	0.98
r_chiral_restr	0.094
r_bond_refined_d	0.01
r_gen_planes_refined	0.006
r_bond_other_d	0.002
r_gen_planes_other	0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded