Experiment: 3SPU

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2WHG	PDB ENTRY 2WHG

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	.1M lithium sulfate, .63M ammonium sulfate, .05M Tris, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.29	46.28

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 66.536	�� = 70.32
b = 73.904	�� = 75.86
c = 77.407	�� = 65.3

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	IMAGE PLATE	MAR scanner 300 mm plate		2011-05-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	CLSI BEAMLINE 08ID-1		CLSI	08ID-1

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	2.1	49.21	96	0.083	9		73129	70204		-3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.1	2.21	89.5

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 2WHG	2.1	43.67	73129	70203	3563	96.03	0.242	0.218	0.2161	0.2533	RANDOM	28.4509

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]
2.15	-1.18	-1.13	-0.35	0.39	-0.53

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.441
r_dihedral_angle_4_deg	23.417
r_dihedral_angle_3_deg	17.399
r_dihedral_angle_1_deg	6.445
r_scangle_it	4.924
r_angle_other_deg	4.447
r_scbond_it	2.851
r_mcangle_it	1.842
r_angle_refined_deg	1.737
r_mcbond_it	0.938

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.441
r_dihedral_angle_4_deg	23.417
r_dihedral_angle_3_deg	17.399
r_dihedral_angle_1_deg	6.445
r_scangle_it	4.924
r_angle_other_deg	4.447
r_scbond_it	2.851
r_mcangle_it	1.842
r_angle_refined_deg	1.737
r_mcbond_it	0.938
r_chiral_restr	0.136
r_bond_refined_d	0.026
r_gen_planes_refined	0.008
r_gen_planes_other	0.008
r_bond_other_d
r_mcbond_other

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	8632
Nucleic Acid Atoms
Solvent Atoms	488
Heterogen Atoms	10

Software

Software
Software Name	Purpose
PHASER	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
MAR345	data collection
DENZO	data reduction
SCALEPACK	data scaling
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 R01GM157729.