X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.8293potassium phosphate, pH 8.8, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.0339.29

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 45.223α = 90
b = 106.938β = 101.76
c = 47.827γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315rSingle Silicon (111)monochromator2008-02-08MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-11.0723ESRFID23-1

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
11.55099.80.07313.36747087070728217.3
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)
11.51.5599.40.2313.513.97007

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 REPLACEMENTTHROUGHOUT1.534.1670690356999.80.1470.1460.176RANDOM11.064
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_deg40.05
r_dihedral_angle_3_deg13.756
r_dihedral_angle_4_deg13.672
r_scangle_it3.991
r_dihedral_angle_1_deg3.65
r_scbond_it2.557
r_mcangle_it2.357
r_mcbond_it1.595
r_angle_refined_deg1.238
r_chiral_restr0.355
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.05
r_dihedral_angle_3_deg13.756
r_dihedral_angle_4_deg13.672
r_scangle_it3.991
r_dihedral_angle_1_deg3.65
r_scbond_it2.557
r_mcangle_it2.357
r_mcbond_it1.595
r_angle_refined_deg1.238
r_chiral_restr0.355
r_nbtor_refined0.314
r_nbd_refined0.269
r_symmetry_vdw_refined0.238
r_xyhbond_nbd_refined0.175
r_symmetry_hbond_refined0.166
r_bond_refined_d0.012
r_gen_planes_refined0.008
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3909
Nucleic Acid Atoms
Solvent Atoms787
Heterogen Atoms48

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
MOLREPphasing
REFMACrefinement
PDB_EXTRACTdata extraction
DNAdata collection