X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3O5PPDB entry 3O5P

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION72931.8 M (NH4)3citrate, pH 7.0, vapor diffusion, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.4549.79

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 54.381α = 90
b = 54.381β = 90
c = 90.155γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2006-12-18MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SA0.972SLSX10SA

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)R Sym 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
11.647.09699.90.0860.08610.84.4209752097520.19
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.61.691000.4090.4091.84.42993

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 3O5P1.62020926107699.90.18930.18730.2291RANDOM21.2515
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]
0.150.070.15-0.22
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.625
r_dihedral_angle_3_deg13.852
r_dihedral_angle_4_deg12.016
r_dihedral_angle_1_deg7.161
r_sphericity_free4.559
r_scangle_it3.799
r_sphericity_bonded3.354
r_scbond_it3.012
r_rigid_bond_restr2.485
r_mcangle_it1.73
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.625
r_dihedral_angle_3_deg13.852
r_dihedral_angle_4_deg12.016
r_dihedral_angle_1_deg7.161
r_sphericity_free4.559
r_scangle_it3.799
r_sphericity_bonded3.354
r_scbond_it3.012
r_rigid_bond_restr2.485
r_mcangle_it1.73
r_angle_refined_deg1.387
r_mcbond_it1.21
r_nbtor_refined0.303
r_symmetry_vdw_refined0.292
r_symmetry_hbond_refined0.252
r_nbd_refined0.227
r_xyhbond_nbd_refined0.138
r_chiral_restr0.123
r_bond_refined_d0.012
r_gen_planes_refined0.006
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms973
Nucleic Acid Atoms
Solvent Atoms108
Heterogen Atoms

Software

Software
Software NamePurpose
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing
REFMACrefinement
PDB_EXTRACTdata extraction