8VI1 | pdb_00008vi1

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	6SDC

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		291	0.1M HEPES pH7.5, 12.5% PEG4000, 10% isopropanol

Crystal Properties
Matthews coefficient	Solvent content
2.87	57.08

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 6M		2022-06-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SPRING-8 BEAMLINE BL45XU	1.00000	SPring-8	BL45XU

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	3.11	43.83	78.3	0.105	11.7	6.8		11252

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	3.11	3.32			0.372

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	3.11	43.83	10751	500	78.2	0.2531	0.25112	0.252	0.29791	0.2987	RANDOM	72.851

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]
0.27		0.26	0.02		-0.33

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	9.965
r_dihedral_angle_2_deg	4.509
r_dihedral_angle_1_deg	4.335
r_long_range_B_refined	2.314
r_long_range_B_other	2.313
r_mcangle_it	0.649
r_mcangle_other	0.649
r_angle_refined_deg	0.61
r_scangle_other	0.349
r_mcbond_it	0.344

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	9.965
r_dihedral_angle_2_deg	4.509
r_dihedral_angle_1_deg	4.335
r_long_range_B_refined	2.314
r_long_range_B_other	2.313
r_mcangle_it	0.649
r_mcangle_other	0.649
r_angle_refined_deg	0.61
r_scangle_other	0.349
r_mcbond_it	0.344
r_mcbond_other	0.344
r_angle_other_deg	0.23
r_scbond_it	0.163
r_scbond_other	0.163
r_chiral_restr	0.029
r_bond_refined_d	0.002
r_gen_planes_refined	0.002
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_dihedral_angle_4_deg
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