2AQ7
Structure-activity relationships at the 5-posiiton of thiolactomycin: an intact 5(R)-isoprene unit is required for activity against the condensing enzymes from Mycobacterium tuberculosis and Escherichia coli
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 170 |
| Detector technology | CCD |
| Collection date | 2005-06-16 |
| Detector | MARRESEARCH |
| Wavelength(s) | 0.97926 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 59.118, 138.997, 212.458 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.780 - 2.300 |
| R-factor | 0.184 |
| Rwork | 0.182 |
| R-free | 0.22790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1fj4 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.138 |
| Data reduction software | MOSFLM |
| Data scaling software | CCP4 ((SCALA)) |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 2.400 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.092 | 0.152 |
| Number of reflections | 75836 | |
| <I/σ(I)> | 6 | 4.6 |
| Completeness [%] | 96.5 | 87.2 |
| Redundancy | 6.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 290 | 1.9 M Ammonium Sulfate, 0.1 M HEPES pH 7.5, 2% PEG400, VAPOR DIFFUSION, HANGING DROP, temperature 290K |
