Experiment: 6S7L

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		294	2-6 0.2 M Potassium acetate 0.1 M MES 6.0 15 % v/v Pentaerythritol ethoxylate (15/4 EO/OH) 3 % v/v Jeffamine T-403

Crystal Properties
Matthews coefficient	Solvent content
2.8	55.7

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 69.703	α = 90
b = 209.765	β = 90
c = 140.254	γ = 90

Symmetry
Space Group	C 2 2 21

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 PILATUS3 6M		2019-05-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALBA BEAMLINE XALOC	0.97918	ALBA	XALOC

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	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	2.6	104.88	99.8	9.5	4.7		32018

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.6	2.74

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	6S7I	2.6	104.88	31992	1618	99.61	0.2155	0.2138	0.2474	RANDOM	66.5337

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]
0.56			4.2		-4.76

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.588
r_dihedral_angle_4_deg	25.938
r_dihedral_angle_3_deg	23.78
r_mcangle_it	5.463
r_dihedral_angle_1_deg	5.414
r_angle_other_deg	3.819
r_mcbond_it	3.41
r_mcbond_other	3.392
r_angle_refined_deg	1.763
r_chiral_restr	0.151

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.588
r_dihedral_angle_4_deg	25.938
r_dihedral_angle_3_deg	23.78
r_mcangle_it	5.463
r_dihedral_angle_1_deg	5.414
r_angle_other_deg	3.819
r_mcbond_it	3.41
r_mcbond_other	3.392
r_angle_refined_deg	1.763
r_chiral_restr	0.151
r_bond_refined_d	0.014
r_gen_planes_other	0.007
r_gen_planes_refined	0.006
r_bond_other_d

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	6434
Nucleic Acid Atoms
Solvent Atoms	11
Heterogen Atoms	12

Software

Software
Software Name	Purpose
REFMAC	refinement
PDB_EXTRACT	data extraction
XDS	data reduction
SCALA	data scaling
MOLREP	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.