Experiment: 8JNW

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3WQR

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
2.39	48.49

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 EIGER X 16M		2022-05-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PHOTON FACTORY BEAMLINE BL-17A	0.98000	Photon Factory	BL-17A

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	1.44	63.93	96.5	0.997	9.9	6.4		153663			14.92

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	1.44	1.46			0.805

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	1.44	63.93	145766	7884	96.45	0.16698	0.16574	0.18971	RANDOM	21.037

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]
0.22		-0.42	0.37		-0.55

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	13.79
r_dihedral_angle_2_deg	7.104
r_long_range_B_refined	6.339
r_long_range_B_other	6.254
r_dihedral_angle_1_deg	6.176
r_scangle_other	4.742
r_scbond_it	3.096
r_scbond_other	3.095
r_mcangle_other	2.986
r_mcangle_it	2.985

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	13.79
r_dihedral_angle_2_deg	7.104
r_long_range_B_refined	6.339
r_long_range_B_other	6.254
r_dihedral_angle_1_deg	6.176
r_scangle_other	4.742
r_scbond_it	3.096
r_scbond_other	3.095
r_mcangle_other	2.986
r_mcangle_it	2.985
r_angle_refined_deg	2.24
r_mcbond_it	1.997
r_mcbond_other	1.997
r_angle_other_deg	0.597
r_chiral_restr	0.096
r_bond_refined_d	0.013
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