X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1hanging drop vapor diffusion7.429812-30% PEG 3350, 0.1M HEPES PH 7.4,10 MM MNCL2, 10 MM GDP, hanging drop vapor diffusion, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.2244.47

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 62.078α = 90
b = 119.52β = 107.15
c = 87.018γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IV++2009-09-15SINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RUH2R1.54

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
12.110097.20.1636.7768897
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)
12.12.1880.30.7354.95695

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 REPLACEMENTTHROUGHOUT2.135.9368845348396.840.1930.190.247RANDOM12.932
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]
-0.140.020.080.07
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.359
r_dihedral_angle_4_deg19.993
r_dihedral_angle_3_deg15.279
r_dihedral_angle_1_deg6.572
r_scangle_it2.436
r_scbond_it1.645
r_angle_refined_deg1.484
r_mcangle_it0.85
r_mcbond_it0.508
r_chiral_restr0.097
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.359
r_dihedral_angle_4_deg19.993
r_dihedral_angle_3_deg15.279
r_dihedral_angle_1_deg6.572
r_scangle_it2.436
r_scbond_it1.645
r_angle_refined_deg1.484
r_mcangle_it0.85
r_mcbond_it0.508
r_chiral_restr0.097
r_bond_refined_d0.014
r_gen_planes_refined0.007
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms9571
Nucleic Acid Atoms
Solvent Atoms668
Heterogen Atoms99

Software

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