X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.9287100 mM K2HPO4, 60% AS, 3% ETOH, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 287K
Crystal Properties
Matthews coefficientSolvent content
2.5451.6

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 84.688α = 90
b = 84.688β = 90
c = 78.743γ = 120
Symmetry
Space GroupH 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray113IMAGE PLATEMAR scanner 345 mm platemirrors2009-08-11MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL9-20.975SSRLBL9-2

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
11.5397.50.090.086.32.269508309872216
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)
11.531.6199.70.10.0795.22.24622

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Cut-off Sigma (I)Cut-off Sigma (F)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 REPLACEMENTTHROUGHOUT1.5353.68223098629446153997.460.1950.191990.190550.21936RANDOM15.017
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]
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.358
r_dihedral_angle_3_deg16.252
r_dihedral_angle_4_deg11.054
r_dihedral_angle_1_deg6.522
r_scangle_it5.481
r_scbond_it3.931
r_angle_refined_deg2.883
r_mcangle_it2.637
r_mcbond_it1.643
r_chiral_restr0.201
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.358
r_dihedral_angle_3_deg16.252
r_dihedral_angle_4_deg11.054
r_dihedral_angle_1_deg6.522
r_scangle_it5.481
r_scbond_it3.931
r_angle_refined_deg2.883
r_mcangle_it2.637
r_mcbond_it1.643
r_chiral_restr0.201
r_bond_refined_d0.036
r_gen_planes_refined0.015
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1505
Nucleic Acid Atoms
Solvent Atoms151
Heterogen Atoms67

Software

Software
Software NamePurpose
HKL-2000data collection
MOLREPphasing
REFMACrefinement
HKL-2000data reduction
SCALEPACKdata scaling