8ZXX | pdb_00008zxx

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		293	0.08 M MES-NaOH pH 6.0, 16%(w/v) PEG6000, and 0.16 M NaCl

Crystal Properties
Matthews coefficient	Solvent content
2.76	55.46

Symmetry
Space Group	P 31 2 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		2023-07-28	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SPRING-8 BEAMLINE BL44XU	0.90000	SPring-8	BL44XU

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	1.23	42.37	99.8	0.118	0.136	0.066	0.984	6.4	4		150636			14.49

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	1.23	1.25	98.1		0.95	1.097	0.543	0.538	1.3	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 (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1.23	42.37	142829	7600	99.76	0.16747	0.16691	0.1755	0.17804	0.1866	RANDOM	20.026

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]
-0.1	-0.05		-0.1		0.32

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	11.582
r_dihedral_angle_2_deg	8.947
r_dihedral_angle_1_deg	5.932
r_long_range_B_refined	5.593
r_long_range_B_other	5.47
r_scangle_other	4.462
r_scbond_it	2.907
r_scbond_other	2.906
r_mcangle_other	2.38
r_mcangle_it	2.377

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	11.582
r_dihedral_angle_2_deg	8.947
r_dihedral_angle_1_deg	5.932
r_long_range_B_refined	5.593
r_long_range_B_other	5.47
r_scangle_other	4.462
r_scbond_it	2.907
r_scbond_other	2.906
r_mcangle_other	2.38
r_mcangle_it	2.377
r_angle_refined_deg	1.924
r_mcbond_it	1.58
r_mcbond_other	1.58
r_angle_other_deg	0.623
r_chiral_restr	0.099
r_bond_refined_d	0.013
r_gen_planes_refined	0.011
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