4KIJ
Design and structural analysis of aromatic inhibitors of type II dehydroquinase dehydratase from Mycobacterium tuberculosis - compound 35c [3,4-dihydroxy-5-(3-nitrophenoxy)benzoic 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) | 0.97160 |
| Spacegroup name | F 2 3 |
| Unit cell lengths | 126.980, 126.980, 126.980 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.920 - 2.800 |
| R-factor | 0.1929 |
| Rwork | 0.190 |
| R-free | 0.24790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.768 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.900 | 2.900 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Number of reflections | 4286 | |
| Completeness [%] | 99.9 | 100 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 0.1 M Hepes, 25% PEG 6000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
