Experiment: 2YET

X-RAY DIFFRACTION

Starting Model(s)

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

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8		0.2 M NACL, 0.1 M HEPES, PH 8.0 AND 25%(W/V) PEG 3350. CRYO PROTECTED WITH 8%(W/V) GLYCEROL, 8%(W/V) ETHYLENE GLYCOL, 9%(W/V)D-SUCROSE AND 2%(W/V)D-GLUCOSE

Crystal Properties
Matthews coefficient	Solvent content
1.92	35.44

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 37.404	α = 90
b = 88.467	β = 103.41
c = 70.324	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	MARRESEARCH SX-165	MULTILAYER MIRROR, CURVED TO FOCUS IN THE VERTICAL (R IS 400 M)	2008-06-28	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	MAX II BEAMLINE I911-2		MAX II	I911-2

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	1.49	12.33	93.2	0.07	16.3	6.1		67162			12.08

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	1.49	1.57	74.7		0.45	3.3	5.2

Refinement

Statistics
Diffraction ID	Structure Solution Method	Starting model	Resolution (High)	Resolution (Low)	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 2VTC	1.502	12.333	65351	3310	92.54	0.1458	0.1437	0.1851	18.3

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]
3.3432		1.1554	-3.7884		0.4452

RMS Deviations
Key	Refinement Restraint Deviation
f_dihedral_angle_d	13.292
f_angle_d	1.289
f_chiral_restr	0.085
f_bond_d	0.009
f_plane_restr	0.006

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3440
Nucleic Acid Atoms
Solvent Atoms	625
Heterogen Atoms	34

Software

Software
Software Name	Purpose
PHENIX	refinement
MOSFLM	data reduction
SCALA	data scaling
PHENIX	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.