X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3POTPDB ENTRY 3POT

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1713% (W/V) PEG 4000, 100 MM SODIUM ACETATE PH 4.1, AND 200 MM AMMONIUM ACETATE AT ROOM TEMPERATURE. THICK SQUARE-SHAPED CRYSTALS WERE IMMERSED IN A SOLUTION CONTAINING 30% (V/V) ETHYLENE GLYCOL, 14% (W/V) PEG 4000, 100 MM SODIUM ACETATE PH 4.1, AND 200 MM AMMONIUM ACETATE AS A CRYOPROTECTANT
Crystal Properties
Matthews coefficientSolvent content
2.449.01

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 110.391α = 89.2
b = 102.185β = 93.97
c = 118.739γ = 90.98
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray77PIXELDECTRIS PILATUS 6M2014-12-11MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSOLEIL BEAMLINE PROXIMA 1SOLEILPROXIMA 1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
11.848.896.90.126.52.74646552.114.76
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.81.995.10.552.12.6

Refinement

Statistics
Diffraction IDStructure Solution MethodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTPDB ENTRY 3POT1.848.6581.964645502325296.840.16710.16530.2007
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]
RMS Deviations
KeyRefinement Restraint Deviation
f_dihedral_angle_d16.588
f_angle_d1.529
f_chiral_restr0.085
f_bond_d0.016
f_plane_restr0.01
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms38697
Nucleic Acid Atoms
Solvent Atoms2915
Heterogen Atoms405

Software

Software
Software NamePurpose
PHENIXrefinement
XDSdata reduction
SCALAdata scaling
PHASERphasing