Experiment: 2WYR

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2CF4	PDB ENTRY 2CF4, DODECAMER RECONSTRUCTED USING CRYSTALLOGRAPHIC SYMMETRY OPERATORS

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5		HANGING DROP. MOTHER LIQUOR: 1 ML OF 0.1 M TRIS-HCL, PH 7.5, 20% (W/V) PEG 3350, 0.2 M TRIMETHYLAMINE N-OXIDE. DROP: 2 UL OF MOTHER LIQUOR PLUS 2 UL OF A 6.2 MG/ML PROTEIN SOLUTION IN 20 MM TRIS-HCL, 150 MM NACL, PH 7.5. CRYSTALS AFTER 2 WEEKS. CRYOPROTECTING SOLUTION: 0.1 M TRIS-HCL, PH 7.5, 20% (W/V) PEG 3350, 0.2 M TRIMETHYLAMINE N-OXIDE, 20% (V/V) ETHYLENE GLYCOL

Crystal Properties
Matthews coefficient	Solvent content
2.97	59

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 113.263	α = 90
b = 205.218	β = 100.78
c = 113.488	γ = 90

Symmetry
Space Group	P 1 21 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	ADSC CCD	MIRRORS	2006-06-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29		ESRF	ID29

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	2.24	111.48	99.1	0.09	17.8	7.5		1810946		-3	32.9

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	2.24	2.38	95.1		0.47	4.63	7.45

Refinement

Statistics
Diffraction ID	Structure Solution Method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	PDB ENTRY 2CF4, DODECAMER RECONSTRUCTED USING CRYSTALLOGRAPHIC SYMMETRY OPERATORS	2.245	49.684	1.35	241259	12097	99.77	0.1726	0.1702	0.17	0.2199	0.22	35.85

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]
-2.1793		-1.1682	-2.5972		4.7765

RMS Deviations
Key	Refinement Restraint Deviation
f_dihedral_angle_d	17.961
f_angle_d	1.205
f_chiral_restr	0.085
f_bond_d	0.008
f_plane_restr	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	30577
Nucleic Acid Atoms
Solvent Atoms	1506
Heterogen Atoms	24

Software

Software
Software Name	Purpose
PHENIX	refinement
XDS	data reduction
XSCALE	data scaling
TRUNCATE	data scaling
PHASER	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 R01GM157729.