Experiment: 8ZVG

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
in silico model	AlphaFold

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		293	0.01 M nickel chloride, 20% PEG 2000 MME, 0.1 M Tris, pH 8.5

Crystal Properties
Matthews coefficient	Solvent content
2.13	42.22

Symmetry
Space Group	P 41

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	Bruker PHOTON III		2022-08-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	LIQUID ANODE	BRUKER METALJET	1.34138

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	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	35.99	99.8	0.999	17.4	11.2		38433

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.89	1.92			0.821

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	1.89	36.02	36381	1829	99.54	0.20422	0.20153	0.25719	RANDOM	38.301

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]
-0.68			-0.68		1.36

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.674
r_dihedral_angle_3_deg	17.017
r_dihedral_angle_4_deg	15.903
r_long_range_B_refined	7.046
r_long_range_B_other	6.99
r_dihedral_angle_1_deg	6.404
r_scangle_other	5.272
r_mcangle_it	4.185
r_mcangle_other	4.185
r_scbond_it	3.478

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.674
r_dihedral_angle_3_deg	17.017
r_dihedral_angle_4_deg	15.903
r_long_range_B_refined	7.046
r_long_range_B_other	6.99
r_dihedral_angle_1_deg	6.404
r_scangle_other	5.272
r_mcangle_it	4.185
r_mcangle_other	4.185
r_scbond_it	3.478
r_scbond_other	3.477
r_mcbond_it	3.04
r_mcbond_other	3.04
r_angle_refined_deg	1.462
r_angle_other_deg	1.317
r_chiral_restr	0.075
r_bond_refined_d	0.008
r_gen_planes_refined	0.007
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