X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1OP3PDB entry 1OP3

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.3347.29

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 72.623α = 90
b = 72.092β = 95.78
c = 84.074γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 23-ID-BAPS23-ID-B

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.7529.6585554

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 1OP31.7529.6585506429798.170.17820.17610.2175RANDOM23.494
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]
-1.4-0.910.820.4
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.669
r_dihedral_angle_4_deg19.719
r_dihedral_angle_3_deg13.927
r_dihedral_angle_1_deg6.517
r_scangle_it3.541
r_scbond_it2.393
r_angle_refined_deg1.508
r_mcangle_it1.338
r_mcbond_it0.745
r_chiral_restr0.096
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.669
r_dihedral_angle_4_deg19.719
r_dihedral_angle_3_deg13.927
r_dihedral_angle_1_deg6.517
r_scangle_it3.541
r_scbond_it2.393
r_angle_refined_deg1.508
r_mcangle_it1.338
r_mcbond_it0.745
r_chiral_restr0.096
r_bond_refined_d0.013
r_gen_planes_refined0.007
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6534
Nucleic Acid Atoms
Solvent Atoms1003
Heterogen Atoms116

Software

Software
Software NamePurpose
REFMACrefinement
PDB_EXTRACTdata extraction