Experiment: 8DPR

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	7JKV	PDB entry 7JKV

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1 M MES, pH 5.8, 15% PEG6000, 3% DMSO

Crystal Properties
Matthews coefficient	Solvent content
2.08	40.97

Symmetry
Space Group	C 1 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		2021-10-09	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SPRING-8 BEAMLINE BL41XU	1	SPring-8	BL41XU

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	2	56.52	99.9	0.997	9.16	8.6		18600

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	2	2.04			0.672

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	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB entry 7JKV	2	56.52	17665	934	99.86	0.19252	0.1897	0.24722	RANDOM	42.805

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]
1.87		-0.53	-0.01		-1.52

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	16.957
r_long_range_B_refined	8.234
r_long_range_B_other	8.233
r_dihedral_angle_1_deg	8.109
r_dihedral_angle_2_deg	7.639
r_scangle_other	6.286
r_mcangle_it	4.973
r_mcangle_other	4.972
r_scbond_it	4.384
r_scbond_other	4.383

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	16.957
r_long_range_B_refined	8.234
r_long_range_B_other	8.233
r_dihedral_angle_1_deg	8.109
r_dihedral_angle_2_deg	7.639
r_scangle_other	6.286
r_mcangle_it	4.973
r_mcangle_other	4.972
r_scbond_it	4.384
r_scbond_other	4.383
r_mcbond_it	3.609
r_mcbond_other	3.608
r_angle_refined_deg	1.648
r_angle_other_deg	0.624
r_chiral_restr	0.069
r_bond_refined_d	0.01
r_gen_planes_refined	0.009
r_bond_other_d	0.002
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