4D46
Crystal structure of E. coli FabI in complex with NAD and 5-bromo-2-(4-chloro-2-hydroxyphenoxy)benzonitrile
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-04-10 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 79.144, 79.144, 322.316 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 68.540 - 2.000 |
| R-factor | 0.16766 |
| Rwork | 0.166 |
| R-free | 0.20643 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1qsg |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.752 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.960 | 2.110 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.140 | 1.250 |
| Number of reflections | 41818 | |
| <I/σ(I)> | 16.2 | 2.4 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 19 | 19.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 10.5 | 0.08 M NH4AC, 0.1 M CAPS PH 10.5, 20% PEG 3350 |
