8R1E | pdb_00008r1e

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	8PNG

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7	293	25% (w/v) PEG 1500 ; 0.1 M PCB (pH 7.0)

Crystal Properties
Matthews coefficient	Solvent content
2.26	45.69

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 EIGER2 XE 16M		2023-09-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04	0.9537	Diamond	I04

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	1.62	71.99	99.76	0.144	0.15	0.042	0.998	9.7	12.3		147729

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	1.62	1.65	94.93		2.632	2.884	1.143	0.31	0.3	6

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	8PNG	1.62	71.99	144075	2005	98.64	0.19181	0.19135	0.2049	0.22358	0.2341	RANDOM	28.605

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]
-1.14			3.51		-2.37

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.176
r_dihedral_angle_4_deg	18.792
r_dihedral_angle_3_deg	13.777
r_dihedral_angle_1_deg	5.935
r_long_range_B_refined	5.494
r_long_range_B_other	5.424
r_scangle_other	4.414
r_scbond_it	2.928
r_scbond_other	2.928
r_mcangle_it	2.551

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.176
r_dihedral_angle_4_deg	18.792
r_dihedral_angle_3_deg	13.777
r_dihedral_angle_1_deg	5.935
r_long_range_B_refined	5.494
r_long_range_B_other	5.424
r_scangle_other	4.414
r_scbond_it	2.928
r_scbond_other	2.928
r_mcangle_it	2.551
r_mcangle_other	2.551
r_mcbond_it	1.892
r_mcbond_other	1.892
r_angle_refined_deg	1.479
r_angle_other_deg	1.416
r_chiral_restr	0.075
r_gen_planes_refined	0.009
r_bond_refined_d	0.008
r_bond_other_d	0.001
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded