X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.52770.1 M sodium cacodylate, 20% PEG2000 MME, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.8156.28

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 66.625α = 90
b = 91.064β = 90
c = 99.205γ = 90
Symmetry
Space GroupI 2 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IV++2008-05-20MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU FR-E DW

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
11.7949.629990.0524.6286592829122
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)
11.791.8597.40.454

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Cut-off Sigma (F)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 REPLACEMENTTHROUGHOUT1.7949.62922829226859143298.710.173490.171590.20938RANDOM29.138
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]
-0.06-0.530.59
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.106
r_dihedral_angle_4_deg18.246
r_dihedral_angle_3_deg11.22
r_dihedral_angle_1_deg5.878
r_scangle_it3.763
r_scbond_it2.678
r_angle_refined_deg1.57
r_mcangle_it1.395
r_mcbond_it1.232
r_angle_other_deg0.993
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.106
r_dihedral_angle_4_deg18.246
r_dihedral_angle_3_deg11.22
r_dihedral_angle_1_deg5.878
r_scangle_it3.763
r_scbond_it2.678
r_angle_refined_deg1.57
r_mcangle_it1.395
r_mcbond_it1.232
r_angle_other_deg0.993
r_symmetry_vdw_refined0.334
r_mcbond_other0.284
r_symmetry_hbond_refined0.228
r_nbd_refined0.211
r_nbd_other0.192
r_xyhbond_nbd_refined0.179
r_nbtor_refined0.172
r_symmetry_vdw_other0.16
r_chiral_restr0.104
r_nbtor_other0.085
r_bond_refined_d0.018
r_gen_planes_refined0.007
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1644
Nucleic Acid Atoms
Solvent Atoms263
Heterogen Atoms22

Software

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