X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1S9JPDB ENTRIES 1S9J, 2P55, 1UWH, AND 3C4C
experimental modelPDB 2P55PDB ENTRIES 1S9J, 2P55, 1UWH, AND 3C4C
experimental modelPDB 1UWHPDB ENTRIES 1S9J, 2P55, 1UWH, AND 3C4C
experimental modelPDB 3C4CPDB ENTRIES 1S9J, 2P55, 1UWH, AND 3C4C

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.2529312% (W/V) PEG 3350, 0.2 M NA CITRATE, 10 MM PR ACETATE, BIS-TRIS PROPANE PH 6.25.
Crystal Properties
Matthews coefficientSolvent content
3.4464

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 130.565α = 90
b = 130.565β = 90
c = 221.005γ = 120
Symmetry
Space GroupP 61 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315rMIRRORS2009-02-12MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-4ESRFID14-4

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
13.455099.70.09310.55.725175120.95
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)
13.453.651000.592.14

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 ENTRIES 1S9J, 2P55, 1UWH, AND 3C4C3.4639.860.0325175125991.290.23270.22950.2934110
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_d13.048
f_angle_d0.729
f_chiral_restr0.046
f_bond_d0.003
f_plane_restr0.003
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4596
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms65

Software

Software
Software NamePurpose
PHENIXrefinement
MOSFLMdata reduction
SCALAdata scaling
CaspRphasing