Experiment: 3N8G

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.8	292	PEG 6000, ter-butanol, sodium acetate, potassium chloride, magnesium chloride, glycerol, MOPS, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 929Kk, temperature 292K

Crystal Properties
Matthews coefficient	Solvent content
4.03	69.5

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 162	α = 90
b = 76	β = 108
c = 151	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		CCD	MARRESEARCH		2004-01-13	M	SINGLE WAVELENGTH
2	1	x-ray		CCD	ADSC QUANTUM 4		2004-02-04	M	SINGLE WAVELENGTH
3	1	x-ray		CCD	ADSC QUANTUM 4		2004-02-04	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	BESSY BEAMLINE 14.1		BESSY	14.1
2	SYNCHROTRON	ESRF BEAMLINE ID29		ESRF	ID29
3	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	2.6	40	99.8	0.092		7	53349	53349		-3	77

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.6	2.66	100		0.75	0.75	2.8	6.6	3518

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	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	Re-refinement	PDB ENTRY 1T5S	2.585	30.132	1.34	54059	1529	98.36	0.2035	0.2022	0.2455	Random	63.75

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]
1.4474		2.3325	-5.4049		3.9575

RMS Deviations
Key	Refinement Restraint Deviation
f_dihedral_angle_d	16.086
f_angle_d	1.093
f_chiral_restr	0.076
f_bond_d	0.007
f_plane_restr	0.005

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	7671
Nucleic Acid Atoms
Solvent Atoms	92
Heterogen Atoms	35

Software

Software
Software Name	Purpose
PHENIX	refinement

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.