4BNL
Crystal structure of S. aureus FabI in complex with NADP and 2- phenoxy-5-(2-propenyl)phenol
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 | CCD |
| Collection date | 2010-09-27 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | P 1 |
| Unit cell lengths | 89.810, 94.510, 94.930 |
| Unit cell angles | 97.92, 112.85, 97.02 |
Refinement procedure
| Resolution | 42.830 - 2.150 |
| R-factor | 0.14842 |
| Rwork | 0.146 |
| R-free | 0.19621 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4alk |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.834 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.800 | 2.270 |
| High resolution limit [Å] | 2.150 | 2.150 |
| Rmerge | 0.070 | 0.400 |
| Number of reflections | 147365 | |
| <I/σ(I)> | 6.6 | 1.9 |
| Completeness [%] | 96.9 | 96.2 |
| Redundancy | 2 | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.5 | 0.1 M NA/K-PHOSPHATE PH 6.5, 40% MPD |
