Experiment: 9BT4

X-RAY DIFFRACTION

Starting Model(s)

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

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.5	293	10-15% PEG 3350

Crystal Properties
Matthews coefficient	Solvent content
2.13	42.23

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 79.121	�� = 90
b = 79.121	�� = 90
c = 496.524	�� = 120

Symmetry
Space Group	P 65

Diffraction

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		2019-12-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 21-ID-D	1.1271	APS	21-ID-D

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	1.92	67.9	99.7	0.143	0.091	0.994	8.8	5.5		726473

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.92	1.925			0.745	0.343	0.705

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	1.92	25.001	132782	6491	99.691	0.175	0.1732	0.2002	22.107

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]
0.296	0.148		0.296		-0.959

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_6_deg	13.369
r_dihedral_angle_3_deg	11.699
r_dihedral_angle_1_deg	6.05
r_lrange_it	4.101
r_dihedral_angle_2_deg	3.696
r_scangle_it	2.156
r_mcangle_it	1.541
r_scbond_it	1.282
r_angle_refined_deg	1.105
r_mcbond_it	0.888

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_6_deg	13.369
r_dihedral_angle_3_deg	11.699
r_dihedral_angle_1_deg	6.05
r_lrange_it	4.101
r_dihedral_angle_2_deg	3.696
r_scangle_it	2.156
r_mcangle_it	1.541
r_scbond_it	1.282
r_angle_refined_deg	1.105
r_mcbond_it	0.888
r_nbtor_refined	0.3
r_nbd_refined	0.194
r_symmetry_nbd_refined	0.178
r_xyhbond_nbd_refined	0.136
r_symmetry_xyhbond_nbd_refined	0.124
r_chiral_restr	0.083
r_gen_planes_refined	0.004
r_bond_refined_d	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	14456
Nucleic Acid Atoms
Solvent Atoms	806
Heterogen Atoms	102

Software

Software
Software Name	Purpose
REFMAC	refinement
autoPROC	data reduction
autoPROC	data scaling
PHASER	phasing

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.