1OX0 | pdb_00001ox0

The crystal structure of beta-ketoacyl-[acyl carrier protein] synthase II from Streptococcus pneumoniae


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.75292PEG 3350, magnesium acetate, Tris HCl, pH 7.75, VAPOR DIFFUSION, HANGING DROP, temperature 392K
Crystal Properties
Matthews coefficientSolvent content
1.9336.43

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 63.666α = 90
b = 89.973β = 90
c = 62.202γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2002-09-17MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 22-ID0.979190APS22-ID

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
11.31599.8858788587812
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.31.3299.8

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-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.3158587885878203899.730.13820.138250.137750.140.160050.13RANDOM11.23
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]
0.07-0.520.45
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free9.166
r_dihedral_angle_1_deg6.27
r_scangle_it4.902
r_sphericity_bonded4.262
r_scbond_it3.442
r_mcangle_it2.263
r_angle_refined_deg1.813
r_rigid_bond_restr1.719
r_mcbond_it1.56
r_angle_other_deg1.041
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3111
Nucleic Acid Atoms
Solvent Atoms325
Heterogen Atoms2

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
SCALEPACKdata scaling
AMoREphasing