X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1710% (W/V) PEG 8000, 75 MM LICL, 75 MM MGCL2, 0.05 M HEPES PH 7.0-8.0.
Crystal Properties
Matthews coefficientSolvent content
2.6353

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 46.92α = 63.04
b = 68β = 76.45
c = 71.49γ = 69.95
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS2011-10-05MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I24DiamondI24

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
11.3824.1592.30.0255.92.839747221
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)
11.381.4259.40.185.72.5

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 DIFFRACTIONMADTHROUGHOUTNONE1.3824.63132676703292.250.118460.11650.15502RANDOM21.683
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]
1.25-0.030.09-0.690.15-0.21
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free40.556
r_dihedral_angle_2_deg31.143
r_sphericity_bonded19.073
r_dihedral_angle_4_deg17.001
r_dihedral_angle_3_deg13.479
r_dihedral_angle_1_deg5.38
r_scbond_it4.428
r_mcangle_it3.008
r_mcbond_it2.418
r_rigid_bond_restr1.406
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free40.556
r_dihedral_angle_2_deg31.143
r_sphericity_bonded19.073
r_dihedral_angle_4_deg17.001
r_dihedral_angle_3_deg13.479
r_dihedral_angle_1_deg5.38
r_scbond_it4.428
r_mcangle_it3.008
r_mcbond_it2.418
r_rigid_bond_restr1.406
r_angle_refined_deg1.296
r_chiral_restr0.088
r_bond_refined_d0.007
r_gen_planes_refined0.006
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5046
Nucleic Acid Atoms
Solvent Atoms1041
Heterogen Atoms139

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
xia2data reduction
SCALAdata scaling
Aimlessdata scaling
SHELXphasing
ARPphasing
WARPphasing