X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1X0Jpdb entry 1X0J

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP8.52770.20M KSCN, 0.1M BTPop, 20% PEG3350, 10% EtGly, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.3146.65

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 51.504α = 90
b = 61.84β = 90
c = 84.523γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCD2006-10-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SASLSX10SA

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
11.4501000.0840.08410.26.15407454074
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)
11.41.451000.3980.3984

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 (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTpdb entry 1X0J1.449.945407351261274899.880.168480.167610.18479RANDOM17.171
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]
0.86-0.29-0.57
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.037
r_dihedral_angle_4_deg12.234
r_dihedral_angle_3_deg11.448
r_dihedral_angle_1_deg4.921
r_scangle_it2.489
r_angle_other_deg2.091
r_scbond_it1.668
r_angle_refined_deg1.256
r_mcangle_it0.962
r_mcbond_it0.543
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.037
r_dihedral_angle_4_deg12.234
r_dihedral_angle_3_deg11.448
r_dihedral_angle_1_deg4.921
r_scangle_it2.489
r_angle_other_deg2.091
r_scbond_it1.668
r_angle_refined_deg1.256
r_mcangle_it0.962
r_mcbond_it0.543
r_symmetry_vdw_refined0.254
r_nbd_refined0.222
r_symmetry_vdw_other0.199
r_nbtor_refined0.195
r_nbd_other0.174
r_symmetry_hbond_refined0.171
r_mcbond_other0.159
r_xyhbond_nbd_refined0.144
r_nbtor_other0.09
r_chiral_restr0.071
r_bond_refined_d0.01
r_gen_planes_refined0.005
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 Atoms1899
Nucleic Acid Atoms
Solvent Atoms277
Heterogen Atoms29

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
PHASERphasing
REFMACrefinement
PDB_EXTRACTdata extraction
HKL-2000data collection
HKL-2000data reduction
HKL-2000data scaling