9H7J | pdb_00009h7j

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1DVQ

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	294.15	100 mM HEPES, 200 mM CaCl2, 28% v/v PEG400, pH 7.5

Crystal Properties
Matthews coefficient	Solvent content
2.04	39.85

Symmetry
Space Group	P 21 21 2

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 6M		2013-07-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04	0.97949	Diamond	I04

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rpim I (All)	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	1.3	42.02	100	0.048	0.017	23.4	10.5		56419

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rpim I (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.3	1.33			0.72	0.247

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 (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1.3	31.75	53512	2855	99.93	0.22705	0.22528	0.2315	0.26024	0.2645	RANDOM	17.172

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]
-0.43			0.75		-0.33

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	27.187
r_sphericity_free	19.036
r_sphericity_bonded	15.06
r_dihedral_angle_3_deg	11.313
r_rigid_bond_restr	8.973
r_dihedral_angle_1_deg	6.618
r_long_range_B_refined	3.933
r_long_range_B_other	3.931
r_scangle_other	3.777
r_dihedral_angle_4_deg	3.604

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	27.187
r_sphericity_free	19.036
r_sphericity_bonded	15.06
r_dihedral_angle_3_deg	11.313
r_rigid_bond_restr	8.973
r_dihedral_angle_1_deg	6.618
r_long_range_B_refined	3.933
r_long_range_B_other	3.931
r_scangle_other	3.777
r_dihedral_angle_4_deg	3.604
r_mcangle_it	3.406
r_mcangle_other	3.405
r_scbond_it	3.366
r_scbond_other	3.364
r_mcbond_other	3.082
r_mcbond_it	3.08
r_angle_refined_deg	3.028
r_angle_other_deg	1.141
r_chiral_restr	0.183
r_bond_refined_d	0.031
r_gen_planes_refined	0.017
r_bond_other_d	0.002
r_gen_planes_other	0.002
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