2NSD
Enoyl acyl carrier protein reductase InhA in complex with N-(4-methylbenzoyl)-4-benzylpiperidine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.3.1 |
| Synchrotron site | ALS |
| Beamline | 8.3.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-03-30 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.11590 |
| Spacegroup name | I 21 21 21 |
| Unit cell lengths | 91.263, 91.327, 184.259 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.000 - 1.900 |
| R-factor | 0.236 |
| Rwork | 0.236 |
| R-free | 0.25900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1p45 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.700 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.000 | 2.020 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.050 | 0.696 |
| Number of reflections | 60907 | |
| <I/σ(I)> | 24.2 | 1.6 |
| Completeness [%] | 90.9 | 90.9 |
| Redundancy | 4.3 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 295 | 8% MPD, 50mM Sodium citrate pH 6.5, 100mM HEPES pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
