Experiment: 3FR7

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	0.2M magnesium chloride hexahydrate, 0.1M Tris-HCl pH 8.5 and 15% (w/v) polyethylene glycol 4000, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.29	46.2

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 126.032	α = 90
b = 92.901	β = 100.58
c = 91.187	γ = 90

Symmetry
Space Group	C 1 2 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	IMAGE PLATE	RIGAKU RAXIS IV	Osmic Mirrors	2000-12-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU	1.54

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym I (Observed)	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	1.55	40.4	98.7	0.035	0.035		2.85	143459	143459

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.55	1.61	69		0.305	0.305	2.2	2	10300

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	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	PDB entry 1YVE	1.55	37.16	143459	136249	7206	96	0.20307	0.20166	0.23017	RANDOM	21.813

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]
0.1		0.02	-0.09

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.693
r_dihedral_angle_4_deg	17.457
r_dihedral_angle_3_deg	13.291
r_dihedral_angle_1_deg	4.867
r_scangle_it	2.741
r_scbond_it	1.85
r_angle_refined_deg	1.282
r_mcangle_it	1.09
r_mcbond_it	0.734
r_nbtor_refined	0.308

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.693
r_dihedral_angle_4_deg	17.457
r_dihedral_angle_3_deg	13.291
r_dihedral_angle_1_deg	4.867
r_scangle_it	2.741
r_scbond_it	1.85
r_angle_refined_deg	1.282
r_mcangle_it	1.09
r_mcbond_it	0.734
r_nbtor_refined	0.308
r_nbd_refined	0.212
r_symmetry_hbond_refined	0.158
r_symmetry_vdw_refined	0.154
r_xyhbond_nbd_refined	0.122
r_chiral_restr	0.095
r_metal_ion_refined	0.095
r_bond_refined_d	0.012
r_gen_planes_refined	0.005

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	7588
Nucleic Acid Atoms
Solvent Atoms	840
Heterogen Atoms	5

Software

Software
Software Name	Purpose
CrystalClear	data collection
EPMR	phasing
REFMAC	refinement
CrystalClear	data reduction
SCALEPACK	data scaling

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.