6X7R
E. coli beta-ketoacyl-[acyl carrier protein] synthase III (FabH) in complex with oxa(dethia)-coenzyme A
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-G |
Synchrotron site | APS |
Beamline | 21-ID-G |
Temperature [K] | 80 |
Detector technology | CCD |
Collection date | 2019-06-29 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97856 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 72.629, 72.629, 102.868 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 23.590 - 1.350 |
R-factor | 0.1462 |
Rwork | 0.145 |
R-free | 0.17570 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1hnj |
RMSD bond length | 0.012 |
RMSD bond angle | 1.909 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER (2.8.3) |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.400 |
High resolution limit [Å] | 1.350 | 1.350 |
Rmerge | 0.085 | 0.768 |
Rmeas | 0.089 | 0.797 |
Rpim | 0.024 | 0.211 |
Number of reflections | 60608 | 6013 |
<I/σ(I)> | 130.4 | 2.7 |
Completeness [%] | 99.0 | 100 |
Redundancy | 13.9 | 13.7 |
CC(1/2) | 0.999 | 0.936 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 75 mM magnesium chloride, 100 mM HEPES:NaOH, pH 7.5, 23% PEG3350, 1.5% DMSO |