X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1DUP 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP82951.1M sodium citrate, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Crystal Properties
Matthews coefficientSolvent content
2.2144.44

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 73.197α = 90
b = 110.766β = 90
c = 53.243γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray295IMAGE PLATEMARRESEARCHmirrors1996-03-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RU2001.54

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
1225940.0770.07710.83.6228406284062215
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)
122.07820.3230.3234.442412

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1DUP2252684626946143594.780.178770.178770.176920.21426RANDOM13.189
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]
-0.410.85-0.44
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.821
r_scangle_it2.384
r_scbond_it1.41
r_angle_refined_deg1.094
r_mcangle_it0.811
r_mcbond_it0.402
r_nbd_refined0.166
r_symmetry_hbond_refined0.149
r_symmetry_vdw_refined0.133
r_xyhbond_nbd_refined0.12
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.821
r_scangle_it2.384
r_scbond_it1.41
r_angle_refined_deg1.094
r_mcangle_it0.811
r_mcbond_it0.402
r_nbd_refined0.166
r_symmetry_hbond_refined0.149
r_symmetry_vdw_refined0.133
r_xyhbond_nbd_refined0.12
r_chiral_restr0.074
r_bond_refined_d0.008
r_gen_planes_refined0.003
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3150
Nucleic Acid Atoms
Solvent Atoms238
Heterogen Atoms73

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing