X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1X0JPDB entry 1X0J

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.52770.2M NaF, 0.1M BTProp, 20% PEG3350, 10% EtGly, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.957.65

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 103.837α = 90
b = 64.678β = 90
c = 91.827γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCD2006-11-26MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SA0.97910SLSX10SA

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
11.75099.70.0940.0946.64.96932269114
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.71.761004.16853

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)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 entry 1X0J1.75069114341799.70.1870.1870.1860.213RANDOM20.332
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]
1.38-0.81-0.57
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.52
r_dihedral_angle_4_deg21.482
r_dihedral_angle_3_deg11.802
r_dihedral_angle_1_deg4.874
r_scangle_it4.77
r_scbond_it3.053
r_mcangle_it2.032
r_angle_refined_deg1.749
r_mcbond_it1.159
r_angle_other_deg1.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.52
r_dihedral_angle_4_deg21.482
r_dihedral_angle_3_deg11.802
r_dihedral_angle_1_deg4.874
r_scangle_it4.77
r_scbond_it3.053
r_mcangle_it2.032
r_angle_refined_deg1.749
r_mcbond_it1.159
r_angle_other_deg1.01
r_mcbond_other0.357
r_symmetry_vdw_other0.257
r_nbd_refined0.228
r_symmetry_hbond_refined0.225
r_nbd_other0.206
r_symmetry_vdw_refined0.201
r_nbtor_refined0.193
r_xyhbond_nbd_refined0.156
r_chiral_restr0.107
r_nbtor_other0.092
r_bond_refined_d0.021
r_gen_planes_refined0.009
r_bond_other_d0.002
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3573
Nucleic Acid Atoms
Solvent Atoms475
Heterogen Atoms48

Software

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