4BNJ
Crystal structure of S. aureus FabI in complex with NADP and 5-methyl- 2-phenoxyphenol
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Collection date | 2010-09-08 |
Spacegroup name | P 1 |
Unit cell lengths | 89.860, 94.520, 94.830 |
Unit cell angles | 98.17, 111.87, 97.33 |
Refinement procedure
Resolution | 49.290 - 2.400 |
R-factor | 0.14067 |
Rwork | 0.138 |
R-free | 0.19171 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4alk |
RMSD bond length | 0.010 |
RMSD bond angle | 1.677 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.500 |
High resolution limit [Å] | 2.400 | 2.400 |
Rmerge | 0.010 | 0.570 |
Number of reflections | 107887 | |
<I/σ(I)> | 8.7 | 2.3 |
Completeness [%] | 98.0 | 96.8 |
Redundancy | 3.9 | 3.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6.5 | 0.1 M NA/K-PHOSPHATE PH 6.5, 35% MPD |