X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROPVAPOR DIFFUSION, HANGING DROP
Crystal Properties
Matthews coefficientSolvent content
2.9458.16

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 42.099α = 78.73
b = 63.255β = 88.04
c = 73.799γ = 89.95
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-rayCCDADSC QUANTUM 210MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 8.3.1ALS8.3.1

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
12.4843.196.331050

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)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 REPLACEMENTTHROUGHOUT2.572.3625198127397.530.2380.238070.2350.292RANDOM29.206
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]
-0.45-0.08-0.41-1.221.281.2
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.743
r_dihedral_angle_3_deg18.253
r_dihedral_angle_4_deg15.065
r_dihedral_angle_1_deg6.138
r_scangle_it3.218
r_scbond_it1.963
r_angle_refined_deg1.676
r_mcangle_it1.464
r_mcbond_it0.857
r_nbtor_refined0.314
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.743
r_dihedral_angle_3_deg18.253
r_dihedral_angle_4_deg15.065
r_dihedral_angle_1_deg6.138
r_scangle_it3.218
r_scbond_it1.963
r_angle_refined_deg1.676
r_mcangle_it1.464
r_mcbond_it0.857
r_nbtor_refined0.314
r_symmetry_vdw_refined0.264
r_nbd_refined0.23
r_xyhbond_nbd_refined0.172
r_symmetry_hbond_refined0.122
r_chiral_restr0.106
r_bond_refined_d0.016
r_gen_planes_refined0.006
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3789
Nucleic Acid Atoms
Solvent Atoms40
Heterogen Atoms50

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
HKL-2000data collection
HKL-2000data reduction
AMoREphasing