Experiment: 3E0I

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.9	277	PEG 4000, NA ACETATE, pH 4.9, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.79	55.86

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 84.789	α = 90
b = 84.789	β = 90
c = 159.902	γ = 120

Symmetry
Space Group	P 31 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	CCD	MARMOSAIC 225 mm CCD	mirrors	2007-05-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 21-ID-D	1.0	APS	21-ID-D

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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	1.68	21.2	96.1	0.09	26.5	21.6	79980	73530		3	20.6

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	FOURIER SYNTHESIS	THROUGHOUT	1FWS	1.703	21.2	72733		98.98	0.13467	0.13467	0.13465	0.16628	RANDOM	21.626

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]
0.74	0.37		0.74		-1.11

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.286
r_dihedral_angle_4_deg	16.628
r_dihedral_angle_3_deg	13.51
r_sphericity_free	8.492
r_sphericity_bonded	6.251
r_dihedral_angle_1_deg	5.873
r_scangle_it	5.803
r_scbond_it	3.964
r_mcangle_it	2.66
r_rigid_bond_restr	2.436

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.286
r_dihedral_angle_4_deg	16.628
r_dihedral_angle_3_deg	13.51
r_sphericity_free	8.492
r_sphericity_bonded	6.251
r_dihedral_angle_1_deg	5.873
r_scangle_it	5.803
r_scbond_it	3.964
r_mcangle_it	2.66
r_rigid_bond_restr	2.436
r_angle_refined_deg	1.78
r_mcbond_it	1.78
r_bond_refined_d	0.022
r_gen_planes_refined	0.01
r_chiral_restr	0.009

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	4206
Nucleic Acid Atoms
Solvent Atoms	585
Heterogen Atoms	32

Software

Software
Software Name	Purpose
REFMAC	refinement
MOSFLM	data reduction
SCALA	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.