X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2VW0 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP29816% PEG8000, 20% glycerol, 40mM monopotassium phosphate
Crystal Properties
Matthews coefficientSolvent content
2.7855.76

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 99.554α = 90
b = 74.047β = 95.5
c = 112.121γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDRIGAKU SATURN 9442015-02-23MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU MICROMAX-007 HF1.54178

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
12.34098.80.08910.13.171545
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)
12.32.3499.20.7242.83567

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2vw02.34067786355098.410.20880.20720.2389RANDOM40.614
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]
1.980.31-0.38-1.64
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.475
r_dihedral_angle_3_deg13.698
r_dihedral_angle_4_deg10.177
r_dihedral_angle_1_deg7.609
r_mcangle_it1.819
r_angle_refined_deg1.46
r_mcbond_it1.089
r_mcbond_other1.089
r_angle_other_deg1.081
r_chiral_restr0.08
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.475
r_dihedral_angle_3_deg13.698
r_dihedral_angle_4_deg10.177
r_dihedral_angle_1_deg7.609
r_mcangle_it1.819
r_angle_refined_deg1.46
r_mcbond_it1.089
r_mcbond_other1.089
r_angle_other_deg1.081
r_chiral_restr0.08
r_bond_refined_d0.01
r_gen_planes_refined0.006
r_bond_other_d0.005
r_gen_planes_other0.004
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms10444
Nucleic Acid Atoms
Solvent Atoms344
Heterogen Atoms98

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
PHASERphasing
REFMACrefinement
PDB_EXTRACTdata extraction
HKL-2000data reduction