X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.5291.150.1 M Bis-Tris-Propane 0.2 M NaBr 0.1 M Sodium malonate 20% (w/v) PEG3350
Crystal Properties
Matthews coefficientSolvent content
2.957.3

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 178.771α = 90
b = 66.575β = 126.57
c = 111.912γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2015-06-26MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SA1.0SLSX10SA

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)CC (Half)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
12.8571.7999.80.0610.9958.13.224933
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.852.9299.70.62

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT5LXR2.8571.7924232124599.780.26180.3RANDOM
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]
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg23.805
r_dihedral_angle_4_deg13.952
r_dihedral_angle_3_deg12.573
r_mcangle_it8.09
r_mcbond_other5.241
r_mcbond_it5.24
r_dihedral_angle_1_deg4.166
r_angle_other_deg3.767
r_angle_refined_deg1.147
r_chiral_restr0.038
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg23.805
r_dihedral_angle_4_deg13.952
r_dihedral_angle_3_deg12.573
r_mcangle_it8.09
r_mcbond_other5.241
r_mcbond_it5.24
r_dihedral_angle_1_deg4.166
r_angle_other_deg3.767
r_angle_refined_deg1.147
r_chiral_restr0.038
r_bond_refined_d0.005
r_gen_planes_refined0.005
r_gen_planes_other0.004
r_bond_other_d
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5485
Nucleic Acid Atoms
Solvent Atoms3
Heterogen Atoms9

Software

Software
Software NamePurpose
PDB_EXTRACTdata extraction
xia2data reduction
Aimlessdata scaling
REFMACrefinement
PHASERphasing