7NTQ

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	7K3T

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2M NaFormate, 20% PEG 3350, 10% Glycerol, 10% DMSO

Crystal Properties
Matthews coefficient	Solvent content
1.97	37.47

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		2020-11-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SOLEIL BEAMLINE PROXIMA 1	0.978564	SOLEIL	PROXIMA 1

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	1.49	47.84	98.7	0.998	9.77	6.9		42066

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	1.49	1.59	91.9		0.51

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 (All)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	FREE R-VALUE	7K3T	1.495	43.809	42065	2104	98.712	0.173	0.1706	0.2132	23.691

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]
0.473		-0.229	0.034		-0.364

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.03
r_dihedral_angle_4_deg	12.973
r_dihedral_angle_3_deg	12.37
r_dihedral_angle_1_deg	7.279
r_angle_refined_deg	1.675
r_angle_other_deg	1.458
r_dihedral_angle_other_3_deg	0.764
r_symmetry_nbd_refined	0.302
r_symmetry_xyhbond_nbd_refined	0.278
r_nbd_refined	0.233

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.03
r_dihedral_angle_4_deg	12.973
r_dihedral_angle_3_deg	12.37
r_dihedral_angle_1_deg	7.279
r_angle_refined_deg	1.675
r_angle_other_deg	1.458
r_dihedral_angle_other_3_deg	0.764
r_symmetry_nbd_refined	0.302
r_symmetry_xyhbond_nbd_refined	0.278
r_nbd_refined	0.233
r_symmetry_nbd_other	0.188
r_nbd_other	0.178
r_xyhbond_nbd_refined	0.171
r_nbtor_refined	0.17
r_chiral_restr	0.083
r_symmetry_nbtor_other	0.078
r_bond_refined_d	0.011
r_gen_planes_refined	0.009
r_bond_other_d	0.001
r_gen_planes_other	0.001