4NZ9
Crystal Structure of FabI from S. aureus in complex with a novel benzimidazole inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-D |
Synchrotron site | APS |
Beamline | 21-ID-D |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-03-18 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.12 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 80.545, 61.034, 112.609 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.840 - 2.300 |
R-factor | 0.22829 |
Rwork | 0.226 |
R-free | 0.27778 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3uic |
RMSD bond length | 0.005 |
RMSD bond angle | 1.173 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 2.310 |
High resolution limit [Å] | 2.180 | 2.180 |
Rmerge | 0.147 | |
Number of reflections | 29318 | |
<I/σ(I)> | 12.07 | |
Completeness [%] | 99.0 | 93.5 |
Redundancy | 7.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 289 | 0.2M Lithium sulfate, 40% PEG400, 0.1M Tris-HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K |