3FNF
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 | 2006-04-06 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.91 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 125.651, 92.377, 102.406 |
| Unit cell angles | 90.00, 106.51, 90.00 |
Refinement procedure
| Resolution | 19.850 - 2.300 |
| R-factor | 0.20305 |
| Rwork | 0.200 |
| R-free | 0.26000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1eny |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.709 |
| 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 | 2.530 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.087 | 0.672 |
| Number of reflections | 48113 | |
| <I/σ(I)> | 28.6 | 3.3 |
| Completeness [%] | 99.1 | 98.5 |
| Redundancy | 5.3 | 4.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.8 | 293 | 20% PEG 3350, 6% DMSO, 0.1M ADA pH 6.8, and 0.08 M ammonium acetate, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
