4Q9N
Crystal structure of Chlamydia trachomatis enoyl-ACP reductase (FabI) in complex with NADH and AFN-1252
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-03-06 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 43 |
| Unit cell lengths | 96.146, 96.146, 263.082 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.607 - 1.795 |
| R-factor | 0.1884 |
| Rwork | 0.186 |
| R-free | 0.22920 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1EN0 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.057 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER (2.5.1) |
| Refinement software | PHENIX (1.7.3_928) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.850 |
| High resolution limit [Å] | 1.800 | 4.120 | 1.800 |
| Rmerge | 0.122 | 0.062 | 0.616 |
| Number of reflections | 218541 | ||
| <I/σ(I)> | 6.4 | ||
| Completeness [%] | 98.7 | 99 | 95.1 |
| Redundancy | 6.3 | 7 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 0.1 M Hepes, 28% PEG300, 0.2M potassium formate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
