8JQ4

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1DE5

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	PEG 550MME, MES

Crystal Properties
Matthews coefficient	Solvent content
2.35	47.63

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	100	PIXEL	DECTRIS PILATUS3 S 2M		2020-11-19	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PHOTON FACTORY BEAMLINE AR-NW12A	1.0	Photon Factory	AR-NW12A

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	1.61	46.93	100	0.115	0.12	0.033	0.999	16.7	13.3		241662

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	1.61	1.64		100	1.402	1.458	0.397	0.711		13.4

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	MOLECULAR REPLACEMENT	THROUGHOUT	1.61	45.1	227211	11882	98.98	0.16675	0.16465	0.20789	RANDOM	19.681

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]
-0.12			-0.18		0.29

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.801
r_dihedral_angle_4_deg	18.52
r_dihedral_angle_3_deg	14.507
r_dihedral_angle_1_deg	6.822
r_rigid_bond_restr	6.625
r_long_range_B_refined	3.13
r_long_range_B_other	2.806
r_scangle_other	2.183
r_mcangle_other	1.866
r_mcangle_it	1.864

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.801
r_dihedral_angle_4_deg	18.52
r_dihedral_angle_3_deg	14.507
r_dihedral_angle_1_deg	6.822
r_rigid_bond_restr	6.625
r_long_range_B_refined	3.13
r_long_range_B_other	2.806
r_scangle_other	2.183
r_mcangle_other	1.866
r_mcangle_it	1.864
r_scbond_it	1.742
r_scbond_other	1.741
r_mcbond_it	1.447
r_mcbond_other	1.439
r_angle_other_deg	1.26
r_angle_refined_deg	1.101
r_chiral_restr	0.054
r_gen_planes_refined	0.008
r_bond_refined_d	0.003
r_bond_other_d	0.003
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_sphericity_free
r_sphericity_bonded