9R5T | pdb_00009r5t

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	7R2V

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7	277	isopropanol, imidazole

Crystal Properties
Matthews coefficient	Solvent content
2.42	49.2

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 EIGER X 16M		2023-04-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X10SA	1.0000	SLS	X10SA

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	1.89	54.05	64.2	0.071	0.071	0.063	0.038	0.997	10	4.5		58473

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Rpim I (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.894	2.142	10.4		1.21	1.21	0.611	1.6	4.8

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	1.89	54.05	57029	1444	64.24	0.19032	0.18938	0.1898	0.22702	0.2217	RANDOM	53.833

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]
0.16		-0.11	-0.01		-0.06

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.625
r_dihedral_angle_4_deg	13.929
r_dihedral_angle_3_deg	13.661
r_long_range_B_refined	7.276
r_long_range_B_other	7.27
r_dihedral_angle_1_deg	7.007
r_scangle_other	4.983
r_mcangle_it	4.946
r_mcangle_other	4.945
r_scbond_it	3.207

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.625
r_dihedral_angle_4_deg	13.929
r_dihedral_angle_3_deg	13.661
r_long_range_B_refined	7.276
r_long_range_B_other	7.27
r_dihedral_angle_1_deg	7.007
r_scangle_other	4.983
r_mcangle_it	4.946
r_mcangle_other	4.945
r_scbond_it	3.207
r_scbond_other	3.19
r_mcbond_it	3.172
r_mcbond_other	3.172
r_angle_refined_deg	1.443
r_angle_other_deg	1.139
r_chiral_restr	0.059
r_bond_refined_d	0.006
r_gen_planes_refined	0.006
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	6918
Nucleic Acid Atoms
Solvent Atoms	343
Heterogen Atoms	240