4KIW
Design and structural analysis of aromatic inhibitors of type II dehydroquinate dehydratase from Mycobacterium tuberculosis - compound 49e [5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid]
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-10-20 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.97160 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 96.710, 135.220, 143.910 |
| Unit cell angles | 90.00, 97.18, 90.00 |
Refinement procedure
| Resolution | 67.610 - 2.570 |
| R-factor | 0.20195 |
| Rwork | 0.197 |
| R-free | 0.29379 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.471 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.3.15) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 142.781 | 67.610 | 2.710 |
| High resolution limit [Å] | 2.570 | 8.130 | 2.570 |
| Rmerge | 0.037 | 0.747 | |
| Number of reflections | 99630 | ||
| <I/σ(I)> | 7.3 | 15.7 | 1 |
| Completeness [%] | 85.7 | 81.6 | 85.3 |
| Redundancy | 4.1 | 4.4 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7.8 | 298 | 0.15M KBr, 30% PEG 5000, pH 7.8, VAPOR DIFFUSION, temperature 298K |
