3FNG
Crystal structure of InhA bound to triclosan derivative
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-B |
| Synchrotron site | APS |
| Beamline | 23-ID-B |
| Temperature [K] | 121 |
| Detector technology | CCD |
| Collection date | 2005-07-09 |
| Detector | ADSC QUANTUM 315 |
| Spacegroup name | I 41 2 2 |
| Unit cell lengths | 90.048, 90.048, 183.888 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.920 - 1.970 |
| R-factor | 0.20933 |
| Rwork | 0.207 |
| R-free | 0.25269 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1eny |
| RMSD bond length | 0.022 |
| RMSD bond angle | 2.819 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.050 |
| High resolution limit [Å] | 1.970 | 1.970 |
| Rmerge | 0.061 | 0.641 |
| Number of reflections | 27204 | |
| <I/σ(I)> | 42.5 | 4.3 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 10.2 | 10 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 0.1 M Hepes pH 7.5, 12% MPD, and 4% DMSO, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
