Experiment: 6HSD

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	NaCl, PEG6000, MES, anaerobic

Crystal Properties
Matthews coefficient	Solvent content
2.46	50.01

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 36.29	α = 90
b = 94.51	β = 93.24
c = 99.94	γ = 90

Symmetry
Space Group	P 1 21 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 PILATUS3 S 6M		2016-06-27	M	SINGLE WAVELENGTH
2	1	x-ray	100	PIXEL	DECTRIS PILATUS3 S 6M		2016-06-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-1	0.945	ESRF	ID23-1
2	SYNCHROTRON	ESRF BEAMLINE ID23-1	1.73978	ESRF	ID23-1

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	47.26	98.6	0.04	0.047	0.024	0.999	19.5	3.8		87187

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	1.66	96.7		1.436	1.662	0.828	0.375		3.9

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	SAD	THROUGHOUT	1.6	47.26	82904	4156	98.25	0.1426	0.1403	0.1903	RANDOM	38.807

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]
-0.53		-0.59	-0.06		0.66

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	24.667
r_dihedral_angle_2_deg	23.424
r_sphericity_bonded	17.4
r_dihedral_angle_4_deg	14.24
r_dihedral_angle_3_deg	13.184
r_rigid_bond_restr	4.777
r_dihedral_angle_1_deg	4.69
r_angle_other_deg	1.913
r_angle_refined_deg	1.436
r_chiral_restr	0.077

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	24.667
r_dihedral_angle_2_deg	23.424
r_sphericity_bonded	17.4
r_dihedral_angle_4_deg	14.24
r_dihedral_angle_3_deg	13.184
r_rigid_bond_restr	4.777
r_dihedral_angle_1_deg	4.69
r_angle_other_deg	1.913
r_angle_refined_deg	1.436
r_chiral_restr	0.077
r_gen_planes_other	0.024
r_bond_other_d	0.021
r_gen_planes_refined	0.008
r_bond_refined_d	0.006

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	4668
Nucleic Acid Atoms
Solvent Atoms	485
Heterogen Atoms	156

Software

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