X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.52950.2 M Sodium citrate tribasic dihydrate, 0.1 M Sodium cacodylate trihydrate, 15% v/v 2-Propanol, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Crystal Properties
Matthews coefficientSolvent content
3.1260.57

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 58.574α = 90
b = 58.574β = 90
c = 101.717γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray110IMAGE PLATEMAR scanner 300 mm plate2009-11-03MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 21-ID-G1.0APS21-ID-G

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
11.150.7699.60.17213.626.471959
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)
11.11.1298.80.47115.83510

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 REPLACEMENTTHROUGHOUT1.150.7671849362999.520.16870.1680.1827RANDOM14.2579
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]
0.810.81-1.61
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg42.004
r_dihedral_angle_4_deg24.162
r_sphericity_free18.224
r_dihedral_angle_3_deg13.915
r_sphericity_bonded12.143
r_scangle_it7.207
r_dihedral_angle_1_deg6.095
r_scbond_it5.516
r_mcangle_it3.688
r_rigid_bond_restr3.448
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg42.004
r_dihedral_angle_4_deg24.162
r_sphericity_free18.224
r_dihedral_angle_3_deg13.915
r_sphericity_bonded12.143
r_scangle_it7.207
r_dihedral_angle_1_deg6.095
r_scbond_it5.516
r_mcangle_it3.688
r_rigid_bond_restr3.448
r_angle_refined_deg2.954
r_mcbond_it2.564
r_chiral_restr0.168
r_bond_refined_d0.036
r_gen_planes_refined0.016
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms981
Nucleic Acid Atoms
Solvent Atoms174
Heterogen Atoms40

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
PHASERphasing
REFMACrefinement
PDB_EXTRACTdata extraction