4KIU
Design and structural analysis of aromatic inhibitors of type II dehydroquinate dehydratase from Mycobacterium tuberculosis - compound 49d [5-[(3-nitrobenzyl)oxy]benzene-1,3-dicarboxylic acid]
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-06-15 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.97910 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 96.410, 139.150, 143.290 |
| Unit cell angles | 90.00, 96.60, 90.00 |
Refinement procedure
| Resolution | 45.280 - 2.400 |
| R-factor | 0.1939 |
| Rwork | 0.190 |
| R-free | 0.26460 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.831 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.3.20) |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 142.722 | 47.056 | 2.530 |
| High resolution limit [Å] | 2.400 | 7.590 | 2.400 |
| Rmerge | 0.037 | 0.867 | |
| Total number of observations | 16727 | 49885 | |
| Number of reflections | 142809 | ||
| <I/σ(I)> | 5.8 | 15.9 | 0.7 |
| Completeness [%] | 97.2 | 99.6 | 93.5 |
| Redundancy | 2.8 | 3.5 | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7.8 | 298 | 0.15M KBr, 30% 5000mme, pH 7.8, VAPOR DIFFUSION, temperature 298K |
