Experiment: 8JNV

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	Other		deposition is in progress

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M Tris-HCl pH 8.0, 20%(w/v) PEG6000, and 0.2 M CaCl2

Crystal Properties
Matthews coefficient	Solvent content
2.36	47.88

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 PILATUS3 S 6M		2022-10-09	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PHOTON FACTORY BEAMLINE BL-5A	1.00000	Photon Factory	BL-5A

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	1.6	63.39	97.3	0.974	10.5	3.3		111671			15.15

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	1.6	1.63			0.771	1.9

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	FOURIER SYNTHESIS	THROUGHOUT	1.6	63.31	106015	5683	97.34	0.16548	0.16391	0.19428	RANDOM	21.958

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		-0.48	0.91		-0.18

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	14.795
r_long_range_B_refined	6.741
r_long_range_B_other	6.646
r_dihedral_angle_1_deg	5.938
r_scangle_other	5.08
r_scbond_it	3.241
r_scbond_other	3.24
r_mcangle_it	2.836
r_mcangle_other	2.836
r_dihedral_angle_2_deg	2.615

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	14.795
r_long_range_B_refined	6.741
r_long_range_B_other	6.646
r_dihedral_angle_1_deg	5.938
r_scangle_other	5.08
r_scbond_it	3.241
r_scbond_other	3.24
r_mcangle_it	2.836
r_mcangle_other	2.836
r_dihedral_angle_2_deg	2.615
r_angle_refined_deg	2.019
r_mcbond_it	1.909
r_mcbond_other	1.906
r_angle_other_deg	0.56
r_chiral_restr	0.084
r_bond_refined_d	0.01
r_gen_planes_refined	0.01
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