4WJZ

Crystal structure of beta-ketoacyl-acyl carrier protein reductase (FabG)(G141A) from Vibrio cholerae


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP8.52892.4M Ammonium phosphate, 0.1M Tris-HCl
Crystal Properties
Matthews coefficientSolvent content
2.0138.9

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 61.825α = 90
b = 61.825β = 90
c = 384.704γ = 120
Symmetry
Space GroupP 61

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 300 mm CCDBeyllium Lenses2014-08-25MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 21-ID-G0.9786APS21-ID-G

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)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
12.42798.60.0910.10.0418.15.832068
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.42.4497.20.5650.6470.3070.6044.11553

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 REPLACEMENTTHROUGHOUT2.426.9432068150497.120.20040.19850.2393RANDOM37.804
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]
-7.94-7.9415.89
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.595
r_dihedral_angle_3_deg14.272
r_dihedral_angle_4_deg12.882
r_dihedral_angle_1_deg5.723
r_mcangle_it3.053
r_mcbond_it1.935
r_mcbond_other1.935
r_angle_refined_deg1.404
r_angle_other_deg1.125
r_chiral_restr0.077
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.595
r_dihedral_angle_3_deg14.272
r_dihedral_angle_4_deg12.882
r_dihedral_angle_1_deg5.723
r_mcangle_it3.053
r_mcbond_it1.935
r_mcbond_other1.935
r_angle_refined_deg1.404
r_angle_other_deg1.125
r_chiral_restr0.077
r_bond_refined_d0.012
r_gen_planes_refined0.007
r_bond_other_d0.006
r_gen_planes_other0.005
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6237
Nucleic Acid Atoms
Solvent Atoms87
Heterogen Atoms10

Software

Software
Software NamePurpose
HKL-3000data reduction
REFMACrefinement
PDB_EXTRACTdata extraction
HKL-3000data scaling
MOLREPphasing
DENZOdata reduction
SCALEPACKdata scaling