X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP2930.1 M Tris pH 9 and 65.9% MPD
Crystal Properties
Matthews coefficientSolvent content
2.1141.79

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 138.82α = 90
b = 36.43β = 132.85
c = 100.52γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDBruker Platinum 1352014-03-04MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL11-10.98397SSRLBL11-1

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
11.2550.8998.50.05225.611.6100777
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)
11.251.27950.7822.36.1

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 DIFFRACTIONTHROUGHOUT1.2550.8995973480398.30.110.1080.151RANDOM15.14
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]
-0.01-0.170.07
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.517
r_dihedral_angle_4_deg32.133
r_sphericity_free18.812
r_sphericity_bonded12.545
r_dihedral_angle_3_deg11.043
r_rigid_bond_restr7.104
r_dihedral_angle_1_deg7.017
r_long_range_B_refined4.708
r_scangle_other4.508
r_scbond_it4.08
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.517
r_dihedral_angle_4_deg32.133
r_sphericity_free18.812
r_sphericity_bonded12.545
r_dihedral_angle_3_deg11.043
r_rigid_bond_restr7.104
r_dihedral_angle_1_deg7.017
r_long_range_B_refined4.708
r_scangle_other4.508
r_scbond_it4.08
r_scbond_other4.08
r_long_range_B_other4.069
r_mcangle_other2.341
r_mcangle_it2.338
r_angle_refined_deg2.145
r_mcbond_it1.885
r_mcbond_other1.884
r_angle_other_deg0.956
r_chiral_restr0.126
r_bond_refined_d0.02
r_gen_planes_refined0.011
r_gen_planes_other0.004
r_bond_other_d0.001
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
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2972
Nucleic Acid Atoms
Solvent Atoms611
Heterogen Atoms239

Software

Software
Software NamePurpose
REFMACrefinement
MOLREPphasing
XDSdata reduction
XSCALEdata scaling