Experiment: 7B2R

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293.15	25% Medium molecular weight PEG Smears, 0.1M MES pH 6.5

Crystal Properties
Matthews coefficient	Solvent content
1.88	34.47

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 43.62	α = 74.06
b = 44.223	β = 86.93
c = 68.23	γ = 62.38

Symmetry
Space Group	P 1

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 EIGER2 X 16M		2020-08-30	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA	1.00003	SLS	X06SA

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	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	1.6	38.5	91.1	0.048	0.058	0.026	0.998	15.9	4.7		52021

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.6	1.64	92.1		0.227	0.293	0.131	0.962	5.1	4.9

Refinement

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	6d69	1.6	38.5	49455	2555	91.04	0.1576	0.1558	0.1927	RANDOM	22.533

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]
0.03	-0.28	0.71	-0.4	-0.32	-0.1

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	27.521
r_dihedral_angle_4_deg	15.668
r_dihedral_angle_3_deg	12.915
r_dihedral_angle_1_deg	7.239
r_angle_refined_deg	1.515
r_angle_other_deg	1.425
r_chiral_restr	0.092
r_bond_refined_d	0.015
r_gen_planes_refined	0.011
r_bond_other_d	0.001

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	27.521
r_dihedral_angle_4_deg	15.668
r_dihedral_angle_3_deg	12.915
r_dihedral_angle_1_deg	7.239
r_angle_refined_deg	1.515
r_angle_other_deg	1.425
r_chiral_restr	0.092
r_bond_refined_d	0.015
r_gen_planes_refined	0.011
r_bond_other_d	0.001
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	4159
Nucleic Acid Atoms
Solvent Atoms	425
Heterogen Atoms	40

Software

Software
Software Name	Purpose
Aimless	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
XDS	data reduction
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 R01GM133198.