X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.5298MES 100mM pH 6.5, (NH4)2SO4 200mM, beta-mercaptoethanol 20mM and 26% (w/v) PEG MME2000
Crystal Properties
Matthews coefficientSolvent content
2.550.85

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 49.155α = 90
b = 71.48β = 108.7
c = 60.76γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray298CCDADSC QUANTUM 315r2014-07-03MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM30A0.9797ESRFBM30A

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.6944.8933.6339592

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.6944.839592208892.880.13810.13590.18RANDOM27.652
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]
-0.26-0.420.310.08
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.569
r_sphericity_free26.337
r_dihedral_angle_4_deg25.525
r_dihedral_angle_3_deg16.921
r_sphericity_bonded11.449
r_dihedral_angle_1_deg5.603
r_mcangle_it4.075
r_rigid_bond_restr3.618
r_mcbond_it3.355
r_mcbond_other3.33
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.569
r_sphericity_free26.337
r_dihedral_angle_4_deg25.525
r_dihedral_angle_3_deg16.921
r_sphericity_bonded11.449
r_dihedral_angle_1_deg5.603
r_mcangle_it4.075
r_rigid_bond_restr3.618
r_mcbond_it3.355
r_mcbond_other3.33
r_angle_refined_deg1.456
r_angle_other_deg0.898
r_chiral_restr0.093
r_bond_refined_d0.012
r_gen_planes_refined0.006
r_bond_other_d0.002
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2839
Nucleic Acid Atoms
Solvent Atoms161
Heterogen Atoms27

Software

Software
Software NamePurpose
REFMACrefinement
PDB_EXTRACTdata extraction
SCALAdata scaling
REFMACphasing