8R2S | pdb_00008r2s

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	7.5	293	1 M imidazole/Mes monohydrate, 0.2 M sodium formate, 0.2 M ammonium acetate, 0.2 sodium citrate tribasic dihydrate, 0.2 M sodium potassium tartrate tetrahydrate, 0.2 M sodium oxamate

Crystal Properties
Matthews coefficient	Solvent content
2.19	43.93

Symmetry
Space Group	P 2 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 6M		2023-06-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE MASSIF-1	0.873130	ESRF	MASSIF-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	2.7	156.91	99.9	0.187	0.221	0.087	0.987	7.1	6.4		17405

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	2.7	2.83		100	0.799	0.872	0.345	0.765		6.3

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	2.7	78.45	16491	868	99.85	0.21132	0.20755	0.2167	0.28663	0.2885	RANDOM	39.87

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]
1.58			-1.15		-0.43

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.779
r_dihedral_angle_4_deg	20.896
r_dihedral_angle_3_deg	17.004
r_long_range_B_refined	9.014
r_long_range_B_other	9.013
r_dihedral_angle_1_deg	7.644
r_scangle_other	5.885
r_mcangle_it	5.608
r_mcangle_other	5.607
r_scbond_it	3.786

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.779
r_dihedral_angle_4_deg	20.896
r_dihedral_angle_3_deg	17.004
r_long_range_B_refined	9.014
r_long_range_B_other	9.013
r_dihedral_angle_1_deg	7.644
r_scangle_other	5.885
r_mcangle_it	5.608
r_mcangle_other	5.607
r_scbond_it	3.786
r_scbond_other	3.785
r_mcbond_it	3.65
r_mcbond_other	3.648
r_angle_refined_deg	1.68
r_angle_other_deg	1.263
r_chiral_restr	0.07
r_bond_refined_d	0.009
r_gen_planes_refined	0.007
r_gen_planes_other	0.003
r_bond_other_d	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	4247
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms	105

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