6K23
NAD+ bound structure of enoyl-acyl carrier protein reductase (FabI) from Acinetobacter baumanii
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PAL/PLS BEAMLINE 5C (4A) |
| Synchrotron site | PAL/PLS |
| Beamline | 5C (4A) |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-10-27 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97940 |
| Spacegroup name | P 41 |
| Unit cell lengths | 83.183, 83.183, 174.240 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.490 - 2.800 |
| R-factor | 0.2228 |
| Rwork | 0.219 |
| R-free | 0.29080 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4nqz |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.362 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0232) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.850 |
| High resolution limit [Å] | 2.800 | 7.590 | 2.800 |
| Rmerge | 0.058 | 0.034 | 0.373 |
| Rmeas | 0.066 | 0.039 | 0.462 |
| Rpim | 0.032 | 0.019 | 0.267 |
| Total number of observations | 104143 | ||
| Number of reflections | 28104 | 1227 | 1313 |
| <I/σ(I)> | 17.4 | ||
| Completeness [%] | 96.1 | 81.5 | 91 |
| Redundancy | 3.7 | 4.2 | 2.4 |
| CC(1/2) | 0.996 | 0.307 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 7 | 287 | 0.1 M HEPES pH 7.0 , 7% MPD |
