X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP72936 to 7% PEG20000, 0.2M NaH2PO4, pH7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
3.8267.76

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 130.56α = 90
b = 115.73β = 107.18
c = 133.16γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2008-03-20MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSOLEIL BEAMLINE PROXIMA 10.9801SOLEILPROXIMA 1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.93099.50.1148.61191853

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 REPLACEMENTTHROUGHOUT2.229.65187370396999.840.197750.197110.22813RANDOM22.314
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]
0.290.12-0.09-0.12
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.508
r_dihedral_angle_4_deg17.467
r_dihedral_angle_3_deg14.422
r_dihedral_angle_1_deg5.845
r_scangle_it2.823
r_scbond_it1.757
r_angle_refined_deg1.253
r_mcangle_it1.05
r_mcbond_it0.604
r_nbtor_refined0.299
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.508
r_dihedral_angle_4_deg17.467
r_dihedral_angle_3_deg14.422
r_dihedral_angle_1_deg5.845
r_scangle_it2.823
r_scbond_it1.757
r_angle_refined_deg1.253
r_mcangle_it1.05
r_mcbond_it0.604
r_nbtor_refined0.299
r_nbd_refined0.194
r_symmetry_vdw_refined0.167
r_xyhbond_nbd_refined0.162
r_symmetry_hbond_refined0.151
r_chiral_restr0.084
r_bond_refined_d0.011
r_gen_planes_refined0.004
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms17664
Nucleic Acid Atoms
Solvent Atoms1800
Heterogen Atoms85

Software

Software
Software NamePurpose
MOLREPphasing
REFMACrefinement
XDSdata reduction
XSCALEdata scaling