Experiment: 6RHF

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		295	200 mM Ammonium citrate dibasic, 20% (w/v) PEG 3350

Crystal Properties
Matthews coefficient	Solvent content
2.32	47.07

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 53.934	α = 90
b = 110.044	β = 90
c = 38.945	γ = 90

Symmetry
Space Group	P 21 21 2

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		2017-10-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-1	0.9724	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	1.07	48.43	99.6	0.066	0.074	0.031	0.998	9.6	5.3		102522

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	1.07	1.09	97.8		2.06	2.302	1.002	0.293		5

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	MOLECULAR REPLACEMENT	THROUGHOUT	1.07	48.43	97254	5195	99.43	0.1259	0.1247	0.1484	RANDOM	18.487

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]
0.01			0.19		-0.2

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	34.542
r_dihedral_angle_2_deg	34.362
r_dihedral_angle_4_deg	20.221
r_sphericity_bonded	13.72
r_dihedral_angle_3_deg	10.333
r_dihedral_angle_1_deg	6.788
r_rigid_bond_restr	5.487
r_angle_refined_deg	2.044
r_angle_other_deg	1.011
r_chiral_restr	0.137

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	34.542
r_dihedral_angle_2_deg	34.362
r_dihedral_angle_4_deg	20.221
r_sphericity_bonded	13.72
r_dihedral_angle_3_deg	10.333
r_dihedral_angle_1_deg	6.788
r_rigid_bond_restr	5.487
r_angle_refined_deg	2.044
r_angle_other_deg	1.011
r_chiral_restr	0.137
r_bond_refined_d	0.021
r_gen_planes_refined	0.014
r_gen_planes_other	0.003
r_bond_other_d	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1607
Nucleic Acid Atoms
Solvent Atoms	307
Heterogen Atoms	86

Software

Software
Software Name	Purpose
Aimless	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
XDS	data reduction
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 R01GM157729.