4KI7
Design and structural analysis of aromatic inhibitors of type II dehydroquinase from Mycobacterium tuberculosis - compound 41c [3-hydroxy-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) | 0.97910 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 96.740, 139.690, 143.810 |
| Unit cell angles | 90.00, 96.43, 90.00 |
Refinement procedure
| Resolution | 56.510 - 2.800 |
| R-factor | 0.1927 |
| Rwork | 0.188 |
| R-free | 0.27760 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.635 |
| 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] | 76.000 | 2.900 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.637 | |
| Number of reflections | 93260 | |
| <I/σ(I)> | 2.6 | |
| Completeness [%] | 99.7 | 100 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7.8 | 298 | 0.15M KBr, 30% PEG 5000MME, pH 7.8, VAPOR DIFFUSION, temperature 298K |
