X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.530020% PEG 3350, 0.2M di-Na Tartrate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 300K
Crystal Properties
Matthews coefficientSolvent content
2.2344.79

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 46.951α = 110.34
b = 61.375β = 91.22
c = 64.739γ = 112.66
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS V2006-05-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU1.54

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
11.959.7691.34423044230
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.91.9773.1

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 (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.959.764197541975225390.820.206560.206560.203930.25701RANDOM18.176
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]
0.650.690.351.570.76-1.14
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.996
r_dihedral_angle_4_deg24.214
r_dihedral_angle_3_deg14.067
r_dihedral_angle_1_deg7.079
r_scangle_it1.587
r_angle_refined_deg1.164
r_scbond_it1.032
r_mcangle_it0.776
r_mcbond_it0.455
r_nbtor_refined0.293
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.996
r_dihedral_angle_4_deg24.214
r_dihedral_angle_3_deg14.067
r_dihedral_angle_1_deg7.079
r_scangle_it1.587
r_angle_refined_deg1.164
r_scbond_it1.032
r_mcangle_it0.776
r_mcbond_it0.455
r_nbtor_refined0.293
r_nbd_refined0.189
r_symmetry_vdw_refined0.16
r_symmetry_hbond_refined0.139
r_xyhbond_nbd_refined0.12
r_chiral_restr0.077
r_bond_refined_d0.008
r_gen_planes_refined0.003
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4799
Nucleic Acid Atoms
Solvent Atoms471
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
CrystalCleardata reduction
DENZOdata reduction
SCALEPACKdata scaling
MOLREPphasing