3UIC
Crystal Structure of FabI, an Enoyl Reductase from F. tularensis, in complex with a Novel and Potent Inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-04-16 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 85.410, 123.461, 203.330 |
| Unit cell angles | 90.00, 90.02, 90.00 |
Refinement procedure
| Resolution | 19.990 - 2.500 |
| R-factor | 0.24378 |
| Rwork | 0.241 |
| R-free | 0.29213 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3nrc |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.816 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 29.700 | 2.560 | 2.400 |
| High resolution limit [Å] | 2.260 | 2.400 | 2.260 |
| Rmerge | 0.107 | 0.420 | 0.530 |
| <I/σ(I)> | 9.4 | 3.27 | 2.13 |
| Completeness [%] | 90.0 | 95.6 | 63.4 |
| Redundancy | 31 | 3 | 2.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 289 | 0.1M sodium acetate, 2.25M ammonium sulfate, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 289K |
