Experiment: 6ST4

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		291	40% ethylene glycol, 0.2 M (NH4)2SO4, 0.1 M Phosphate-citrate pH 4.2

Crystal Properties
Matthews coefficient	Solvent content
2.45	49.84

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 67.999	α = 90
b = 67.999	β = 90
c = 41.575	γ = 120

Symmetry
Space Group	P 32 2 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 PILATUS 6M-F		2018-08-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29	0.9772	ESRF	ID29

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	1.29	58.89	99.99	0.143	0.99	8.6	9.6		28221

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.29	1.32			0.1511	0.552

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	1.29	58.89	26769	1452	99.98	0.179	0.1781	0.1943	RANDOM	29.285

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]
-0.47	-0.24		-0.47		1.54

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.379
r_dihedral_angle_3_deg	8.932
r_dihedral_angle_4_deg	7.656
r_dihedral_angle_1_deg	7.072
r_rigid_bond_restr	6.631
r_angle_refined_deg	1.82
r_angle_other_deg	1.643
r_chiral_restr	0.092
r_bond_other_d	0.016
r_bond_refined_d	0.015

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.379
r_dihedral_angle_3_deg	8.932
r_dihedral_angle_4_deg	7.656
r_dihedral_angle_1_deg	7.072
r_rigid_bond_restr	6.631
r_angle_refined_deg	1.82
r_angle_other_deg	1.643
r_chiral_restr	0.092
r_bond_other_d	0.016
r_bond_refined_d	0.015
r_gen_planes_refined	0.009
r_gen_planes_other	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	661
Nucleic Acid Atoms
Solvent Atoms	65
Heterogen Atoms	24

Software

Software
Software Name	Purpose
Aimless	data scaling
MOLREP	phasing
SHELXDE	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
DIALS	data reduction

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.