8I68

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4WRV

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	MICROBATCH	5.5	293	0.1 M Bis-Tris pH 5.5, 0.5 M Sodium citrate, 25% PEG (w/v) 3350

Crystal Properties
Matthews coefficient	Solvent content
2.01	38.72

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	RIGAKU RAXIS IV		2021-04-22	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU ULTRAX 18	1.5418

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	1.88	30.01	91.35	0.0459	0.985	8.82	2		16264

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.88	1.947			0.327	0.902

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	4WRV	1.88	30.01	15185	812	91.37	0.21028	0.20751	0.26457	RANDOM	23.734

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]
-0.32			0.1		0.22

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.311
r_dihedral_angle_4_deg	24.456
r_dihedral_angle_3_deg	15.695
r_dihedral_angle_1_deg	6.865
r_long_range_B_refined	6.413
r_long_range_B_other	6.393
r_scangle_other	3.805
r_mcangle_other	2.89
r_mcangle_it	2.889
r_scbond_it	2.377

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.311
r_dihedral_angle_4_deg	24.456
r_dihedral_angle_3_deg	15.695
r_dihedral_angle_1_deg	6.865
r_long_range_B_refined	6.413
r_long_range_B_other	6.393
r_scangle_other	3.805
r_mcangle_other	2.89
r_mcangle_it	2.889
r_scbond_it	2.377
r_scbond_other	2.376
r_mcbond_it	1.908
r_mcbond_other	1.903
r_angle_refined_deg	1.536
r_angle_other_deg	1.311
r_chiral_restr	0.067
r_bond_refined_d	0.008
r_gen_planes_refined	0.007
r_bond_other_d	0.002
r_gen_planes_other	0.002
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