Experiment: 6Z68

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		285	0.25 M magnesium chloride, 0.1 M Tris pH 8.5 and 35 % (w/v) PEG 4000 with 0.01 M TCEP

Crystal Properties
Matthews coefficient	Solvent content
2.27	45.87

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 58.71	�� = 90
b = 77.19	�� = 90
c = 162.51	�� = 90

Symmetry
Space Group	P 21 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 EIGER X 16M		2018-10-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)	0.976246	PETRA III, EMBL c/o DESY	P14 (MX2)

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	1.35	55.28	96.69	0.057	0.999	16.64	6.2		155980

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	1.353	1.402			0.488	0.804

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	xxxx	1.35	55.28	153608	1994	96.47	0.1381	0.1376	0.1841	RANDOM	18.011

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]
-2.99			1.85		1.13

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	27.6
r_dihedral_angle_4_deg	17.858
r_dihedral_angle_3_deg	12.673
r_rigid_bond_restr	7.916
r_dihedral_angle_1_deg	6.234
r_angle_refined_deg	2.006
r_angle_other_deg	1.617
r_chiral_restr	0.116
r_bond_refined_d	0.017
r_gen_planes_refined	0.014

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	27.6
r_dihedral_angle_4_deg	17.858
r_dihedral_angle_3_deg	12.673
r_rigid_bond_restr	7.916
r_dihedral_angle_1_deg	6.234
r_angle_refined_deg	2.006
r_angle_other_deg	1.617
r_chiral_restr	0.116
r_bond_refined_d	0.017
r_gen_planes_refined	0.014
r_bond_other_d	0.005
r_gen_planes_other	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	5428
Nucleic Acid Atoms
Solvent Atoms	936
Heterogen Atoms	41

Software

Software
Software Name	Purpose
REFMAC	refinement
PDB_EXTRACT	data extraction
Auto-Rickshaw	phasing
XDS	data scaling
XDS	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 R01GM157729.