9S5X
Crystal structure of Neisseria gonorrhoeae FabI in complex with NADH and (E)-3-((2R,3S)-3-hydroxy-2-methyl-4-oxo-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl)-N-methyl-N-((3-methylbenzofuran-2-yl)methyl)acrylamide
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 2 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-12-08 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.9801 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 91.260, 91.260, 241.060 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 75.210 - 1.340 |
| R-factor | 0.168 |
| Rwork | 0.167 |
| R-free | 0.19640 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 2.038 |
| Data reduction software | autoPROC |
| Data scaling software | autoPROC |
| Phasing software | PHASER (2.8.3) |
| Refinement software | REFMAC (5.8.0419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 75.210 | 1.445 |
| High resolution limit [Å] | 1.340 | 1.340 |
| Rmerge | 0.058 | 2.060 |
| Rmeas | 0.059 | 2.114 |
| Rpim | 0.013 | 0.472 |
| Number of reflections | 108279 | 5415 |
| <I/σ(I)> | 26.1 | 1.6 |
| Completeness [%] | 96.9 | 77.7 |
| Redundancy | 19.8 | 19.9 |
| CC(1/2) | 1.000 | 0.655 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 9 | 295 | 100mM Bicine pH9; 2.4M ammonium sulfate |
