X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1OE1PDB ENTRY 1OE1

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.7454.72

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 90.6α = 90
b = 90.6β = 90
c = 291.458γ = 120
Symmetry
Space GroupH 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX9.6SRSPX9.6

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
11.92886.50.06143.557774

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 1OE11.92857774305886.50.1510.1490.189RANDOM19.67
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]
0.660.330.66-0.99
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg7.042
r_scangle_it3.164
r_scbond_it1.951
r_angle_refined_deg1.442
r_mcangle_it1.268
r_angle_other_deg0.88
r_mcbond_it0.71
r_symmetry_hbond_refined0.422
r_symmetry_vdw_refined0.341
r_symmetry_vdw_other0.318
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg7.042
r_scangle_it3.164
r_scbond_it1.951
r_angle_refined_deg1.442
r_mcangle_it1.268
r_angle_other_deg0.88
r_mcbond_it0.71
r_symmetry_hbond_refined0.422
r_symmetry_vdw_refined0.341
r_symmetry_vdw_other0.318
r_nbd_other0.236
r_xyhbond_nbd_refined0.202
r_nbd_refined0.198
r_chiral_restr0.095
r_nbtor_other0.075
r_bond_refined_d0.014
r_gen_planes_refined0.006
r_gen_planes_other0.005
r_bond_other_d0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
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 Atoms5077
Nucleic Acid Atoms
Solvent Atoms792
Heterogen Atoms34

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
SCALEPACKdata scaling
MOLREPphasing