X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2VT4PDB ENTRY 2VT4

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17pH 7.0
Crystal Properties
Matthews coefficientSolvent content
3.4864.64

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 177.855α = 90
b = 56.298β = 116.39
c = 110.939γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2007-12-14MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-2ESRFID23-2

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
13.6541.399.70.19.63.711215271.5
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)
13.653.711000.513.33.7

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 2VT43.6541.31106785361000.250050.249030.27046RANDOM90.037
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]
0.86-2.58-6.823.67
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg24.268
r_scangle_it12.096
r_dihedral_angle_3_deg11.66
r_scbond_it8.13
r_dihedral_angle_4_deg7.008
r_mcangle_it6.278
r_mcbond_it3.56
r_dihedral_angle_1_deg3.541
r_mcbond_other1.337
r_angle_refined_deg0.925
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg24.268
r_scangle_it12.096
r_dihedral_angle_3_deg11.66
r_scbond_it8.13
r_dihedral_angle_4_deg7.008
r_mcangle_it6.278
r_mcbond_it3.56
r_dihedral_angle_1_deg3.541
r_mcbond_other1.337
r_angle_refined_deg0.925
r_angle_other_deg0.864
r_chiral_restr0.05
r_bond_refined_d0.011
r_bond_other_d0.007
r_gen_planes_refined0.003
r_gen_planes_other0.002
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4648
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms64

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing