4ALI
Crystal structure of S. aureus FabI in complex with NADP and triclosan (P1)
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 | 2010-08-17 |
Detector | MARMOSAIC 225 mm CCD |
Spacegroup name | P 1 |
Unit cell lengths | 89.960, 94.810, 94.880 |
Unit cell angles | 98.13, 111.98, 97.25 |
Refinement procedure
Resolution | 38.470 - 2.100 |
R-factor | 0.15124 |
Rwork | 0.149 |
R-free | 0.19745 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4alk |
RMSD bond length | 0.013 |
RMSD bond angle | 1.839 |
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] | 38.470 | 2.210 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.140 | 0.840 |
Number of reflections | 161229 | |
<I/σ(I)> | 8.01 | 2.04 |
Completeness [%] | 97.8 | 97 |
Redundancy | 3.97 | 3.98 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6.5 | 0.1 M K/NA-PHOSPHATE PH 6.5, 38 % MPD |