Experiment: 3ZRY

X-RAY DIFFRACTION

Starting Model(s)

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

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.5		10% PEG 4000, 100 MM SODIUM CHLORIDE, 100 MM HEPES PH 6.5 MIXED 1:1 WITH PROTEIN SOLUTION (10 MG/ML) CONTAINING 0.64 MM DDM, 25 MM TRIS PH 8.0, 100 MM SODIUM CHLORIDE, 25 MM TREHALOSE, 0.5 MM EDTA, 3 MM SODIUM AZIDE, 2 MM MAGNESIUM CHLORIDE, 0.04 MM ADP, 1 MM AMP-PNP, 0.1 MM DCCD, 2.5 MM DTT, 0.5 MM PMSF.

Crystal Properties
Matthews coefficient	Solvent content
3.5	65

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 107.69	�� = 90
b = 174.91	�� = 93.92
c = 164.26	�� = 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	MARRESEARCH	MIRRORS	2010-02-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-2		ESRF	ID23-2

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	6.5	54.62	96.6	0.12	8.9	3.5		11687		2	274.5

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	6.5	6.85	97.2		0.92	1.8	3.5

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	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	PDB ENTRY 2XOK	6.5	54.625	1.37	11669	559	96.59	0.3178	0.3168	0.3387	309.874

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]
-15.0914		37.0521	-56.6941		71.7855

RMS Deviations
Key	Refinement Restraint Deviation
f_dihedral_angle_d	17.564
f_angle_d	0.944
f_chiral_restr	0.075
f_bond_d	0.003
f_plane_restr	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	29940
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms	160

Software

Software
Software Name	Purpose
PHENIX	refinement
MOSFLM	data reduction
SCALA	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.