Experiment: 6EQT

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION		277	6-16% PEG3350, pH 6.6-7.2

Crystal Properties
Matthews coefficient	Solvent content
3.18	55.3

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 87.3	α = 90
b = 87.3	β = 90
c = 81.1	γ = 90

Symmetry
Space Group	P 41

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		2016-09-29	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X10SA	0.97793	SLS	X10SA

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	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	2.735	87.3	99.8	0.077	0.082	17.28	9.4		16182		-3	79.69

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.735	2.81	98.5		1.461	1.551	1.37

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	2.735	87.3	16182	812	99.75	0.208	0.2056	0.2538	RANDOM	90.1837

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]
-4.69			-4.69		9.37

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.684
r_dihedral_angle_3_deg	18.462
r_dihedral_angle_4_deg	15.149
r_mcangle_it	5.918
r_dihedral_angle_1_deg	5.737
r_mcbond_it	3.48
r_scbond_it	3.476
r_angle_refined_deg	1.261
r_chiral_restr	0.089
r_bond_refined_d	0.008

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.684
r_dihedral_angle_3_deg	18.462
r_dihedral_angle_4_deg	15.149
r_mcangle_it	5.918
r_dihedral_angle_1_deg	5.737
r_mcbond_it	3.48
r_scbond_it	3.476
r_angle_refined_deg	1.261
r_chiral_restr	0.089
r_bond_refined_d	0.008
r_gen_planes_refined	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3451
Nucleic Acid Atoms
Solvent Atoms	21
Heterogen Atoms

Software

Software
Software Name	Purpose
REFMAC	refinement
XSCALE	data reduction
PDB_EXTRACT	data extraction
XSCALE	data scaling
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.