3FNE
Crystal structure of InhA bound to triclosan derivative 17
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 | 2006-02-24 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.91 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 125.593, 92.340, 103.016 |
| Unit cell angles | 90.00, 106.40, 90.00 |
Refinement procedure
| Resolution | 19.960 - 1.980 |
| R-factor | 0.20327 |
| Rwork | 0.201 |
| R-free | 0.25305 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1eny |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.635 |
| 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 | 2.070 |
| High resolution limit [Å] | 1.980 | 1.980 |
| Rmerge | 0.073 | 0.627 |
| Number of reflections | 71784 | |
| <I/σ(I)> | 15.7 | 3.4 |
| Completeness [%] | 87.3 | 65.5 |
| Redundancy | 3.7 | 2.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 293 | 20% PEG 3350, 6% DMSO, 0.1 m N-(2-acetamido)iminodiacetic acid pH 6.8, 0.08 m NH4OAc, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
