X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.52930.1M Bis-Tris pH 6.5, 20% PEG MME 5000, Vapor diffusion, sitting drop, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.0740.61

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 43.528α = 104.75
b = 45.367β = 93.13
c = 79.113γ = 97.97
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IVmirror2007-01-30MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RU3001.5418

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)R Sym 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
11.85091.80.0060.00712.931.95352749147
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.81.8670.20.0310.0353.041.83737

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 (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.8504914749147248391.770.1480.1460.189RANDOM14.483
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]
-0.09-0.02-0.16-0.12-0.310.03
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.626
r_dihedral_angle_4_deg17.754
r_dihedral_angle_3_deg13.666
r_dihedral_angle_1_deg7.185
r_scangle_it1.777
r_angle_refined_deg1.417
r_mcangle_it1.384
r_scbond_it1.176
r_mcbond_it0.984
r_nbtor_refined0.304
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.626
r_dihedral_angle_4_deg17.754
r_dihedral_angle_3_deg13.666
r_dihedral_angle_1_deg7.185
r_scangle_it1.777
r_angle_refined_deg1.417
r_mcangle_it1.384
r_scbond_it1.176
r_mcbond_it0.984
r_nbtor_refined0.304
r_nbd_refined0.199
r_symmetry_vdw_refined0.158
r_symmetry_hbond_refined0.135
r_xyhbond_nbd_refined0.132
r_chiral_restr0.111
r_metal_ion_refined0.016
r_bond_refined_d0.013
r_gen_planes_refined0.005
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5048
Nucleic Acid Atoms
Solvent Atoms682
Heterogen Atoms50

Software

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