2EFT
Methanethiol-CYS 112 inhibition complex of E. coli ketoacyl synthase III (FABH) and Coenzyme A (high concentration (1.7mM) soak)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2005-01-26 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 64.212, 81.216, 123.360 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.000 |
| R-factor | 0.19895 |
| Rwork | 0.197 |
| R-free | 0.24567 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2gyo |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.086 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.120 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.048 | 0.290 |
| Number of reflections | 36317 | |
| <I/σ(I)> | 17.1 | 4.6 |
| Completeness [%] | 81.3 | 82.3 |
| Redundancy | 4.03 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 295 | 1.7M AMMONIUM SULFATE, 2% PEG 400, 100MM NA HEPES, pH 7.00, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
