Experiment: 3FOV

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.4	294	20% PEG 3350, 0.2 M Magnesium nitrate, 0.3 M NSDB-256, pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 294K

Crystal Properties
Matthews coefficient	Solvent content
1.8	31.6

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 76.341	α = 90
b = 44.747	β = 108.62
c = 32.661	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	100	CCD	ADSC QUANTUM 315		2008-10-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-BM	0.9792	APS	19-BM

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	1.88	26.3	99.5	0.067	40.099	10.4	8519	8519			36.4

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	1.88	1.94	100		0.445	6.2	10.5	492

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	SAD	THROUGHOUT	1.88	26.27	8456	8456	407	98.43	0.19	0.19	0.188	0.222	RANDOM	23.636

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]
0.1		-0.28	0.4		-0.67

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.327
r_dihedral_angle_3_deg	17.176
r_dihedral_angle_4_deg	16.598
r_dihedral_angle_1_deg	6.518
r_scangle_it	4.373
r_scbond_it	2.614
r_mcangle_it	1.706
r_angle_refined_deg	1.488
r_mcbond_it	0.922
r_angle_other_deg	0.914

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.327
r_dihedral_angle_3_deg	17.176
r_dihedral_angle_4_deg	16.598
r_dihedral_angle_1_deg	6.518
r_scangle_it	4.373
r_scbond_it	2.614
r_mcangle_it	1.706
r_angle_refined_deg	1.488
r_mcbond_it	0.922
r_angle_other_deg	0.914
r_mcbond_other	0.216
r_chiral_restr	0.091
r_bond_refined_d	0.017
r_gen_planes_refined	0.006
r_bond_other_d	0.001
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	798
Nucleic Acid Atoms
Solvent Atoms	88
Heterogen Atoms	8

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
SBC-Collect	data collection
HKL-3000	data reduction
SHELXD	phasing
MLPHARE	phasing
DM	phasing
SOLVE	phasing
RESOLVE	phasing
HKL-3000	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 R01GM133198.