X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2O3J 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.527716% PEG 3350, 8% EG, 160 mM NaBr, 80 mM BTP., pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.7655.38

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 115.99α = 90
b = 184.132β = 109.23
c = 170.943γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCD2007-05-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SA0.9999SLSX10SA

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
125099.60.0899.73.945286545286528
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)
122.1199.10.63623.965636

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 REPLACEMENTTHROUGHOUT2o3j249.09429343429343234731000.173430.173430.171630.20521THIN SHELLS26.333
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]
1.822.37-1.261
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.976
r_dihedral_angle_4_deg17.948
r_dihedral_angle_3_deg12.539
r_scangle_it5.266
r_dihedral_angle_1_deg5.244
r_scbond_it3.894
r_mcangle_it2.275
r_mcbond_it1.647
r_angle_refined_deg1.234
r_angle_other_deg0.943
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.976
r_dihedral_angle_4_deg17.948
r_dihedral_angle_3_deg12.539
r_scangle_it5.266
r_dihedral_angle_1_deg5.244
r_scbond_it3.894
r_mcangle_it2.275
r_mcbond_it1.647
r_angle_refined_deg1.234
r_angle_other_deg0.943
r_mcbond_other0.57
r_symmetry_vdw_other0.266
r_nbd_refined0.194
r_nbd_other0.185
r_symmetry_hbond_refined0.181
r_nbtor_refined0.172
r_xyhbond_nbd_refined0.128
r_symmetry_vdw_refined0.09
r_nbtor_other0.082
r_chiral_restr0.078
r_bond_refined_d0.01
r_gen_planes_refined0.004
r_bond_other_d0.001
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms42755
Nucleic Acid Atoms
Solvent Atoms2745
Heterogen Atoms972

Software

Software
Software NamePurpose
REFMACrefinement
MAR345data collection
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing