8I67

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4WS4

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	MICROBATCH	8.5	293	0.1 M Tris pH 8.5, 25% PEG (w/v) 3350

Crystal Properties
Matthews coefficient	Solvent content
2.02	39.14

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 PILATUS 6M		2021-08-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ELETTRA BEAMLINE 11.2C	1.0	ELETTRA	11.2C

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	1.72	34.95	94	0.086	0.99	6.7	2.9		20377

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	1.72	1.82			0.21	0.941

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	4WS4	1.72	34.98	19162	1052	92.92	0.1869	0.18415	0.24009	RANDOM	16.278

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]
0.44		0.37	0.7		-1.07

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.324
r_dihedral_angle_4_deg	20.699
r_dihedral_angle_3_deg	14.045
r_dihedral_angle_1_deg	6.417
r_long_range_B_refined	4.341
r_long_range_B_other	4.012
r_scangle_other	2.341
r_mcangle_it	1.612
r_mcangle_other	1.612
r_scbond_it	1.573

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.324
r_dihedral_angle_4_deg	20.699
r_dihedral_angle_3_deg	14.045
r_dihedral_angle_1_deg	6.417
r_long_range_B_refined	4.341
r_long_range_B_other	4.012
r_scangle_other	2.341
r_mcangle_it	1.612
r_mcangle_other	1.612
r_scbond_it	1.573
r_scbond_other	1.573
r_angle_refined_deg	1.568
r_angle_other_deg	1.361
r_mcbond_it	1.081
r_mcbond_other	1.078
r_chiral_restr	0.082
r_gen_planes_refined	0.009
r_bond_refined_d	0.008
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