8BTV

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	6H2K

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	0.1 M sodium phosphate/citrate (pH 5.5); 20% v/v PEGSH

Crystal Properties
Matthews coefficient	Solvent content
2.02	39.24

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-F		2020-12-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	0.9795	Diamond	I04-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	Rpim I (All)	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	1.93	53.87	99.8	0.085	0.989	4.3	1.9		17094

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.93	1.98			0.38	0.683

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	6H2K	1.95	53.87	15843	786	99.94	0.17269	0.17099	0.20684	RANDOM	17.684

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]
0.43		0.3	-0.27		-0.19

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	12.609
r_dihedral_angle_2_deg	8.715
r_dihedral_angle_1_deg	6.856
r_long_range_B_refined	4.416
r_long_range_B_other	4.359
r_scangle_other	2.575
r_scbond_it	1.813
r_scbond_other	1.793
r_mcangle_it	1.756
r_mcangle_other	1.755

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	12.609
r_dihedral_angle_2_deg	8.715
r_dihedral_angle_1_deg	6.856
r_long_range_B_refined	4.416
r_long_range_B_other	4.359
r_scangle_other	2.575
r_scbond_it	1.813
r_scbond_other	1.793
r_mcangle_it	1.756
r_mcangle_other	1.755
r_angle_refined_deg	1.397
r_mcbond_it	1.158
r_mcbond_other	1.158
r_angle_other_deg	0.471
r_chiral_restr	0.062
r_bond_refined_d	0.007
r_gen_planes_refined	0.007
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