X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2R96PDB ID 2R96

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP828520% PEG 8000, 0.1 M Tris-HCl, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 285K
Crystal Properties
Matthews coefficientSolvent content
1.8834.75

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 61.13α = 90
b = 61.13β = 90
c = 168.38γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMAR CCD 165 mmmirrors2006-05-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE X130.81EMBL/DESY, HAMBURGX13

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
11.993590.80.0916.946.92287220763
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)
1.992.0484.10.513.426.51257

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 REPLACEMENTTHROUGHOUTPDB ID 2R96234.672246120367103490.70.1970.1970.1930.259RANDOM22.755
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]
-0.06-0.060.12
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.628
r_dihedral_angle_3_deg17.298
r_dihedral_angle_4_deg16.362
r_dihedral_angle_1_deg7.101
r_scangle_it2.901
r_angle_other_deg2.066
r_scbond_it1.94
r_angle_refined_deg1.64
r_mcangle_it1.343
r_mcbond_it0.844
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.628
r_dihedral_angle_3_deg17.298
r_dihedral_angle_4_deg16.362
r_dihedral_angle_1_deg7.101
r_scangle_it2.901
r_angle_other_deg2.066
r_scbond_it1.94
r_angle_refined_deg1.64
r_mcangle_it1.343
r_mcbond_it0.844
r_symmetry_hbond_refined0.327
r_nbtor_refined0.308
r_nbd_other0.261
r_symmetry_vdw_refined0.259
r_nbd_refined0.222
r_nbtor_other0.187
r_xyhbond_nbd_refined0.156
r_chiral_restr0.13
r_mcbond_other0.1
r_bond_refined_d0.014
r_gen_planes_refined0.007
r_bond_other_d0.004
r_gen_planes_other0.003
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2873
Nucleic Acid Atoms
Solvent Atoms158
Heterogen Atoms62

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing
REFMACrefinement
PDB_EXTRACTdata extraction