2IE0
Crystal Structure of Isoniazid-resistant I21V Enoyl-ACP(COA) Reductase Mutant Enzyme From MYCOBACTERIUM TUBERCULOSIS in Complex with NADH-INH
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | LNLS BEAMLINE D03B-MX1 |
| Synchrotron site | LNLS |
| Beamline | D03B-MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-03-22 |
| Detector | MAR CCD 130 mm |
| Wavelength(s) | 1.427 |
| Spacegroup name | P 62 2 2 |
| Unit cell lengths | 96.591, 96.591, 136.247 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 39.410 - 2.200 |
| R-factor | 0.18756 |
| Rwork | 0.185 |
| R-free | 0.23683 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1zid |
| RMSD bond length | 0.021 |
| RMSD bond angle | 2.466 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.500 | 2.320 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.072 | 0.591 |
| Number of reflections | 19563 | |
| <I/σ(I)> | 2.8 | |
| Completeness [%] | 98.7 | 91.6 |
| Redundancy | 6.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 293 | 0.05M SODIUM CITRATE, 0.05M HEPES, 8-15% 2-METHYL-2-4-PENTANEDIOL (MPD), PH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
