X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1XWSPDB ENTRY 1XWS

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP2770.2 M NA2SO4, 0.1 M BIS-TRIS-PROPANE PH 7.5, 20% PEG3350, 10% ETHYLENE-GLYCOL, 0.5% DMSO, SITTING DROP, VAPOR DIFFUSION, 277 K
Crystal Properties
Matthews coefficientSolvent content
3.767

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 99.321α = 90
b = 99.321β = 90
c = 80.123γ = 120
Symmetry
Space GroupP 65

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2004-11-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06SASLSX06SA

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
11.849.7499.80.0715.275.64417953
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)
11.81.999.70.363.053.91

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 REPLACEMENTTHROUGHOUTPDB ENTRY 1XWS1.886.0739487212899.90.1590.1570.183RANDOM25.91
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]
0.150.080.15-0.23
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.455
r_dihedral_angle_4_deg16.683
r_dihedral_angle_3_deg11.9
r_scangle_it5.89
r_scbond_it5.166
r_dihedral_angle_1_deg5.158
r_mcangle_it3.298
r_mcbond_it2.522
r_angle_refined_deg1.602
r_angle_other_deg0.818
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.455
r_dihedral_angle_4_deg16.683
r_dihedral_angle_3_deg11.9
r_scangle_it5.89
r_scbond_it5.166
r_dihedral_angle_1_deg5.158
r_mcangle_it3.298
r_mcbond_it2.522
r_angle_refined_deg1.602
r_angle_other_deg0.818
r_symmetry_vdw_other0.334
r_symmetry_hbond_refined0.262
r_symmetry_vdw_refined0.225
r_nbd_refined0.203
r_nbtor_refined0.179
r_nbd_other0.171
r_xyhbond_nbd_refined0.149
r_nbtor_other0.078
r_chiral_restr0.068
r_bond_refined_d0.009
r_gen_planes_refined0.004
r_bond_other_d0.001
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2214
Nucleic Acid Atoms
Solvent Atoms290
Heterogen Atoms33

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
PHASERphasing