X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION6.5300PEG 5000 MME ammonium sulfate MES pH 6.5
Crystal Properties
Matthews coefficientSolvent content
2.346.62

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 72.867α = 90
b = 103.908β = 90
c = 38.464γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray110PIXELDECTRIS PILATUS 6M2010-07-24MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06SA1.00004SLSX06SA

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
11.59601000.06921.27.840127-314.6

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 DIFFRACTIONTHROUGHOUT1.5959.6636493363199.930.188670.185920.21576RANDOM13.999
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]
0.15-0.04-0.11
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.369
r_dihedral_angle_4_deg14.959
r_dihedral_angle_3_deg11.868
r_long_range_B_refined6.555
r_long_range_B_other6.438
r_dihedral_angle_1_deg6.334
r_scangle_other5.066
r_scbond_other4.22
r_scbond_it4.212
r_angle_other_deg3.677
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.369
r_dihedral_angle_4_deg14.959
r_dihedral_angle_3_deg11.868
r_long_range_B_refined6.555
r_long_range_B_other6.438
r_dihedral_angle_1_deg6.334
r_scangle_other5.066
r_scbond_other4.22
r_scbond_it4.212
r_angle_other_deg3.677
r_mcangle_it2.623
r_mcangle_other2.623
r_mcbond_it2.114
r_mcbond_other2.111
r_angle_refined_deg1.906
r_chiral_restr0.105
r_gen_planes_other0.017
r_bond_refined_d0.016
r_gen_planes_refined0.012
r_bond_other_d
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2214
Nucleic Acid Atoms
Solvent Atoms280
Heterogen Atoms91

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
REFMACphasing