X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.52910.2 M lithium sulfate monohydrate, 0.1 M HEPES, pH 7.5, 25% w/v PEG3350, VAPOR DIFFUSION, SITTING DROP, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
3.2762.38

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 78.07α = 90
b = 78.07β = 90
c = 203.081γ = 120
Symmetry
Space GroupP 32

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2013-08-03MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL7-10.97SSRLBL7-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
12.267.6995.90.0620.06211.63.37002167137
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)
12.22.2695.90.214.53.1

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.267.696644163697337795.870.172890.172890.170270.22197RANDOM33.284
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]
0.840.420.84-1.25
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.261
r_dihedral_angle_4_deg21.663
r_dihedral_angle_3_deg16.07
r_dihedral_angle_1_deg6.267
r_scangle_it5.031
r_scbond_it3.215
r_mcangle_it1.976
r_angle_refined_deg1.927
r_mcbond_it1.094
r_chiral_restr0.119
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.261
r_dihedral_angle_4_deg21.663
r_dihedral_angle_3_deg16.07
r_dihedral_angle_1_deg6.267
r_scangle_it5.031
r_scbond_it3.215
r_mcangle_it1.976
r_angle_refined_deg1.927
r_mcbond_it1.094
r_chiral_restr0.119
r_bond_refined_d0.023
r_gen_planes_refined0.01
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_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7402
Nucleic Acid Atoms
Solvent Atoms459
Heterogen Atoms234

Software

Software
Software NamePurpose
Blu-Icedata collection
PHASERphasing
REFMACrefinement
iMOSFLMdata reduction
SCALAdata scaling