X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2P74PDB ENTRY 2P74

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.8293potassium phosphate , pH 8.8, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.0238.96

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 45.205α = 90
b = 106.784β = 101.69
c = 47.645γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315rSingle Silicon (111)monochromator2008-02-08MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-11.0723ESRFID23-1

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
11.355098.50.05513.094396726952752
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)
11.351.490.50.2412.142.58754

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 2P741.534.0870141348399.340.150.1480.181RANDOM11.403
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]
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.701
r_dihedral_angle_4_deg14.193
r_dihedral_angle_3_deg13.611
r_dihedral_angle_1_deg3.578
r_scangle_it3.551
r_scbond_it2.349
r_mcangle_it2.331
r_angle_refined_deg1.989
r_mcbond_it1.561
r_nbtor_refined0.317
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.701
r_dihedral_angle_4_deg14.193
r_dihedral_angle_3_deg13.611
r_dihedral_angle_1_deg3.578
r_scangle_it3.551
r_scbond_it2.349
r_mcangle_it2.331
r_angle_refined_deg1.989
r_mcbond_it1.561
r_nbtor_refined0.317
r_nbd_refined0.276
r_symmetry_vdw_refined0.198
r_xyhbond_nbd_refined0.197
r_symmetry_hbond_refined0.164
r_chiral_restr0.099
r_bond_refined_d0.014
r_gen_planes_refined0.013
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3887
Nucleic Acid Atoms
Solvent Atoms681
Heterogen Atoms139

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
MOLREPphasing
REFMACrefinement
PDB_EXTRACTdata extraction
DNAdata collection