X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1OJRPDB ENTRY 1OJR

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.440% (V/V) ETHYLENE GLYCOL, 100 MM HEPES (PH 7.5), 5% (W/V) PEG 3000, RESULTING PH: 7.4
Crystal Properties
Matthews coefficientSolvent content
2.754.1

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 87.097α = 90
b = 87.097β = 90
c = 170.34γ = 90
Symmetry
Space GroupP 4 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2003-10-14MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE X11EMBL/DESY, HAMBURGX11

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
11.962099.70.0616.474.84478443.9
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)
11.961.991000.413.94.89

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 1OJR1.9619.9644494335099.90.2040.2010.245RANDOM27.21
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]
1.571.57-3.14
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg44.796
r_dihedral_angle_3_deg15.055
r_dihedral_angle_4_deg7.749
r_dihedral_angle_1_deg5.982
r_scangle_it3.394
r_scbond_it2.48
r_angle_refined_deg1.71
r_mcangle_it1.552
r_mcbond_it1.048
r_symmetry_hbond_refined0.354
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg44.796
r_dihedral_angle_3_deg15.055
r_dihedral_angle_4_deg7.749
r_dihedral_angle_1_deg5.982
r_scangle_it3.394
r_scbond_it2.48
r_angle_refined_deg1.71
r_mcangle_it1.552
r_mcbond_it1.048
r_symmetry_hbond_refined0.354
r_nbtor_refined0.313
r_nbd_refined0.233
r_xyhbond_nbd_refined0.194
r_symmetry_vdw_refined0.169
r_chiral_restr0.129
r_bond_refined_d0.021
r_gen_planes_refined0.008
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_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 Atoms4252
Nucleic Acid Atoms
Solvent Atoms341
Heterogen Atoms4

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
MOLREPphasing