4J1N
Crystal structures of FabI from F. tularensis in complex with novel inhibitors based on the benzimidazole scaffold
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-04-20 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.978 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 85.240, 123.320, 50.620 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 - 2.450 |
R-factor | 0.24416 |
Rwork | 0.242 |
R-free | 0.28054 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3uic |
RMSD bond length | 0.006 |
RMSD bond angle | 1.099 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 37.000 | 2.520 |
High resolution limit [Å] | 2.450 | 2.450 |
Rmerge | 0.110 | 0.675 |
Number of reflections | 20080 | |
<I/σ(I)> | 12.2 | 2.1 |
Completeness [%] | 99.0 | 99 |
Redundancy | 4.8 | 4.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 289 | 0.1M Sodium Acetate, 2.6M Ammonium sulfate, pH4.6, VAPOR DIFFUSION, HANGING DROP, temperature 289K |