Experiment: 3ULV

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2A0Z	PDB ENTRIES 2A0Z, 1ZIW, 3ULS, 3NA9, 3QPQ
experimental model	PDB	1ZIW	PDB ENTRIES 2A0Z, 1ZIW, 3ULS, 3NA9, 3QPQ
experimental model	PDB	3ULS	PDB ENTRIES 2A0Z, 1ZIW, 3ULS, 3NA9, 3QPQ
experimental model	PDB	3NA9	PDB ENTRIES 2A0Z, 1ZIW, 3ULS, 3NA9, 3QPQ
experimental model	PDB	3QPQ	PDB ENTRIES 2A0Z, 1ZIW, 3ULS, 3NA9, 3QPQ

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		4.5	293	0.1 M sodium acetate, pH 4.5, 2.54 M ammonium sulfate, 5% PEG400, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
8.31	85.21

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 363.3	α = 90
b = 131.66	β = 91.35
c = 154.2	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	CCD	RIGAKU SATURN 944		2009-11-19	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007 HF

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	3.5	50	52.8	0.208	8.9	5.5		48292		-3

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	3.5	3.7	11.7		0.672	2.3	4.3

Refinement

Statistics
Diffraction ID	Structure Solution Method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	PDB ENTRIES 2A0Z, 1ZIW, 3ULS, 3NA9, 3QPQ	3.522	48.448	1.99	48256	48255	2396	53.55	0.2318	0.2307	0.2532

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]
28.9111		3.3287	70.6955		26.4866

RMS Deviations
Key	Refinement Restraint Deviation
f_dihedral_angle_d	14.1
f_angle_d	0.613
f_chiral_restr	0.042
f_plane_restr	0.003
f_bond_d	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	15315
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms	276

Software

Software
Software Name	Purpose
StructureStudio	data collection
PHASER	phasing
PHENIX	refinement
XDS	data reduction
XDS	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 R01GM157729.