Experiment: 6HGQ

X-RAY DIFFRACTION

Starting Model(s)

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

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	NaOAc, PEG4000, Glycerol, Tris

Crystal Properties
Matthews coefficient	Solvent content
2.19	43.94

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 49.06	�� = 90.08
b = 49.8	�� = 93.22
c = 71.81	�� = 102.31

Symmetry
Space Group	P 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	CCD	ADSC QUANTUM 315		2014-10-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-4	0.966	ESRF	ID14-4

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym I (Observed)	Rrim I (All)	Rpim 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	1.9	71.69	90	0.073	0.092	0.054	8.6	2.4	47031	47031

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.9	2	84		0.156	4.4	2.4

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	6FCH	1.9	71.69	44643	2388	90.03	0.1773	0.1754	0.2137	RANDOM	22.045

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]
2.71	-0.24	-0.41	-0.98	-0.1	-1.46

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.304
r_dihedral_angle_4_deg	19.74
r_dihedral_angle_3_deg	12.412
r_dihedral_angle_1_deg	5.184
r_mcangle_it	1.929
r_mcbond_it	1.343
r_mcbond_other	1.331
r_angle_refined_deg	1.142
r_angle_other_deg	0.578
r_chiral_restr	0.055

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.304
r_dihedral_angle_4_deg	19.74
r_dihedral_angle_3_deg	12.412
r_dihedral_angle_1_deg	5.184
r_mcangle_it	1.929
r_mcbond_it	1.343
r_mcbond_other	1.331
r_angle_refined_deg	1.142
r_angle_other_deg	0.578
r_chiral_restr	0.055
r_bond_refined_d	0.005
r_bond_other_d	0.005
r_gen_planes_refined	0.003
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	5448
Nucleic Acid Atoms
Solvent Atoms	345
Heterogen Atoms	138

Software

Software
Software Name	Purpose
REFMAC	refinement
SCALA	data scaling
PHASER	phasing
PDB_EXTRACT	data extraction
Coot	model building
MxCuBE	data collection
iMOSFLM	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.