Experiment: 3VOT

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	6.5	293.15	100mM CaCl2, 24-27%(w/v) PEGMME 550, 4%(v/v) isopropanol in 100mM imidazole, pH 6.5, VAPOR DIFFUSION, temperature 293.15K
2	VAPOR DIFFUSION	6.5	293.15	100mM CaCl2, 24-27%(w/v) PEGMME 550, 4%(v/v) isopropanol in 100 mM imidazole, pH 6.5, VAPOR DIFFUSION, temperature 293.15K

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 58.09	α = 90
b = 90.03	β = 90
c = 154.91	γ = 90

Symmetry
Space Group	P 21 21 21

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 225 mm CCD		2008-09-24	M	SINGLE WAVELENGTH
2	2	x-ray	100	PIXEL	PSI PILATUS 6M		2008-05-09	M	MAD
3	1

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA	1.0000	SLS	X06SA
2	SYNCHROTRON	SLS BEAMLINE X06SA	0.97920, 0.97970, 0.97200	SLS	X06SA

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	1.8	30.01	96.37	0.129	9.7066	5.62		73218

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1,2	1.8	1.9	90.46			5.49	9864

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	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)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MAD	THROUGHOUT	1.8	29.46	73160	3625	96.12	0.1981	0.1959	0.2	0.2407	0.24	RANDOM	30.789

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]
0.58			-0.65		0.07

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.5
r_dihedral_angle_4_deg	15.784
r_dihedral_angle_3_deg	14.587
r_dihedral_angle_1_deg	5.328
r_angle_refined_deg	1.159
r_chiral_restr	0.072
r_bond_refined_d	0.007
r_gen_planes_refined	0.005

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	6369
Nucleic Acid Atoms
Solvent Atoms	632
Heterogen Atoms	78

Software

Software
Software Name	Purpose
MOSFLM	data reduction
SCALA	data scaling
SOLVE	phasing
RESOLVE	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
ADSC	data collection

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.