Experiment: 6FVI

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5.5	292	100 mM Na-Citrate, pH 5.5, 30 % (v/v) PEG-400, 100 mM NaCl, 100 mM MgCl2

Crystal Properties
Matthews coefficient	Solvent content
2.25	45.44

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 39.7	α = 90
b = 60.06	β = 90
c = 64.11	γ = 90

Symmetry
Space Group	P 2 21 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	CCD	MARMOSAIC 225 mm CCD		2015-04-12	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM14	0.72932	ESRF	BM14

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	23.03	98.8	0.071	0.074	0.019	0.999	18.2	14.8		82358

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	1.02	97.2		1.376	1.425	0.368	0.678		14.8

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	MAD	THROUGHOUT	1	23.03	78331	3965	98.57	0.1372	0.1364	0.1518	RANDOM	15.199

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]
0.33			-0.53		0.2

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	30.818
r_dihedral_angle_2_deg	27.22
r_sphericity_bonded	26.946
r_dihedral_angle_4_deg	16.575
r_dihedral_angle_3_deg	13.346
r_dihedral_angle_1_deg	6.967
r_rigid_bond_restr	1.905
r_angle_refined_deg	1.827
r_angle_other_deg	1.073
r_chiral_restr	0.11

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	30.818
r_dihedral_angle_2_deg	27.22
r_sphericity_bonded	26.946
r_dihedral_angle_4_deg	16.575
r_dihedral_angle_3_deg	13.346
r_dihedral_angle_1_deg	6.967
r_rigid_bond_restr	1.905
r_angle_refined_deg	1.827
r_angle_other_deg	1.073
r_chiral_restr	0.11
r_bond_refined_d	0.014
r_gen_planes_refined	0.01
r_gen_planes_other	0.004
r_bond_other_d	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1111
Nucleic Acid Atoms
Solvent Atoms	215
Heterogen Atoms	1

Software

Software
Software Name	Purpose
REFMAC	refinement
Aimless	data scaling
PDB_EXTRACT	data extraction
MOSFLM	data reduction
CRANK	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.