Experiment: 3RAW

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2EXE	Ensemble of 2EXE, 2EU9, 1Z57
experimental model	PDB	2EU9	Ensemble of 2EXE, 2EU9, 1Z57
experimental model	PDB	1Z57	Ensemble of 2EXE, 2EU9, 1Z57

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.20M NaNO3 0.1M BTProp pH 7.5 20.0% PEG 3350 10.0% EtGly, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.92	57.82

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 61.67	α = 90
b = 122.42	β = 92.6
c = 69.28	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	MARMOSAIC 325 mm CCD		2009-04-26	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X10SA	0.97924	SLS	X10SA

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	2.09	36.263	98.2	0.091	0.091	8.4	3.9	60645	59553			36.3

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)
	2.09	2.2	97.1		0.755	0.755	1	3.9	8602

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	Ensemble of 2EXE, 2EU9, 1Z57	2.09	36.263	60691	59520	1988	98.07	0.1822	0.1822	0.1809	0.2193	RANDOM	45.8424

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]
-1.79		-0.24	0.93		0.84

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.719
r_dihedral_angle_4_deg	20.736
r_dihedral_angle_3_deg	14.863
r_scangle_it	9.579
r_scbond_it	7.791
r_dihedral_angle_1_deg	6.021
r_mcangle_it	4.908
r_mcbond_it	3.4
r_angle_refined_deg	1.508
r_mcbond_other	1.452

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.719
r_dihedral_angle_4_deg	20.736
r_dihedral_angle_3_deg	14.863
r_scangle_it	9.579
r_scbond_it	7.791
r_dihedral_angle_1_deg	6.021
r_mcangle_it	4.908
r_mcbond_it	3.4
r_angle_refined_deg	1.508
r_mcbond_other	1.452
r_angle_other_deg	0.923
r_chiral_restr	0.095
r_bond_refined_d	0.016
r_gen_planes_refined	0.007
r_bond_other_d	0.001
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	5603
Nucleic Acid Atoms
Solvent Atoms	246
Heterogen Atoms	46

Software

Software
Software Name	Purpose
SCALA	data scaling
PHASER	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
CrystalClear	data collection
MOSFLM	data reduction

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.