Experiment: 6RHG

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	6RHF

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		295	0.09 M sodium nitrate, 0.09 M sodium phosphate dibasic, 0.09 M ammonium sulfate, 0.1 M imidazole and MES monohydrate (acid) buffer with pH 6.5, 20% PEG 500 MME and 10% PEG 20000

Crystal Properties
Matthews coefficient	Solvent content
2.33	47.29

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 53.79	α = 90
b = 110.226	β = 90
c = 39.144	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		2018-06-06	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-1	0.976	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	1.22	48.34	97.4	0.093	0.102	0.04	0.997	9.4	6.4		68182

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	1.22	1.24	95.6		1.419	1.539	0.59	0.541		6.6

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	6RHF	1.22	48.34	64766	3341	97.1	0.1414	0.1397	0.1746	RANDOM	19.556

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]
0.29			0.02		-0.32

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	37.013
r_dihedral_angle_2_deg	33.573
r_dihedral_angle_4_deg	12.527
r_sphericity_bonded	12.081
r_dihedral_angle_3_deg	10.408
r_rigid_bond_restr	8.036
r_dihedral_angle_1_deg	6.725
r_angle_refined_deg	2.089
r_angle_other_deg	1.451
r_chiral_restr	0.135

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	37.013
r_dihedral_angle_2_deg	33.573
r_dihedral_angle_4_deg	12.527
r_sphericity_bonded	12.081
r_dihedral_angle_3_deg	10.408
r_rigid_bond_restr	8.036
r_dihedral_angle_1_deg	6.725
r_angle_refined_deg	2.089
r_angle_other_deg	1.451
r_chiral_restr	0.135
r_bond_refined_d	0.021
r_gen_planes_refined	0.014
r_gen_planes_other	0.007
r_bond_other_d	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1600
Nucleic Acid Atoms
Solvent Atoms	268
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.