X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.42931.3 M ammonium sulfate, 0.05-0.10 M sodium phosphate, pH 7.4, detergent additive cyclohexylbutanoyl-N-hydroxyethylglucamide (C-HEGA-10), VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
3.0359.46

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 130α = 90
b = 130β = 90
c = 130γ = 90
Symmetry
Space GroupP 21 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELPSI PILATUS 6M2011-08-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SA0.9785SLSX10SA

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
11.8461000.0847.56466064660
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)
11.81.91000.3874.87.6

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 DIFFRACTIONFOURIER SYNTHESISTHROUGHOUT1.845.966444064440334099.980.14410.14410.143430.15708RANDOM12.665
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_deg31.204
r_dihedral_angle_4_deg16.251
r_dihedral_angle_3_deg11.227
r_dihedral_angle_1_deg5.725
r_scangle_it1.502
r_angle_refined_deg1.086
r_scbond_it0.957
r_angle_other_deg0.815
r_mcangle_it0.633
r_mcbond_it0.322
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.204
r_dihedral_angle_4_deg16.251
r_dihedral_angle_3_deg11.227
r_dihedral_angle_1_deg5.725
r_scangle_it1.502
r_angle_refined_deg1.086
r_scbond_it0.957
r_angle_other_deg0.815
r_mcangle_it0.633
r_mcbond_it0.322
r_chiral_restr0.066
r_mcbond_other0.06
r_gen_planes_refined0.009
r_gen_planes_other0.008
r_bond_refined_d0.007
r_bond_other_d0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3940
Nucleic Acid Atoms
Solvent Atoms472
Heterogen Atoms421

Software

Software
Software NamePurpose
HEIDIdata collection
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
REFMACphasing