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 |