1KPI
Crystal Structure of mycolic acid cyclopropane synthase CmaA2 complexed with SAH and DDDMAB
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 14-BM-C |
| Synchrotron site | APS |
| Beamline | 14-BM-C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2001-03-10 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 1.000 |
| Spacegroup name | I 41 2 2 |
| Unit cell lengths | 106.710, 106.710, 227.498 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 * - 2.650 |
| R-factor | 0.208 |
| Rwork | 0.208 |
| R-free | 0.24200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 * |
| RMSD bond angle | 1.320 * |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.820 |
| High resolution limit [Å] | 2.500 * | 2.650 |
| Rmerge | 0.062 * | 0.240 * |
| Total number of observations | 94665 * | |
| Number of reflections | 21781 | |
| <I/σ(I)> | 16.2 | 3.8 |
| Completeness [%] | 96.1 | 78.3 |
| Redundancy | 4.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 19 * | ammonium sulfate, TRIS, SAH, DDDMAB, pH 8.5, VAPOR DIFFUSION, HANGING DROP at 292K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | SAH | 0.5-2 (mM) | |
| 2 | 1 | drop | DDDMAB | 0.100-0.200 (mM) | |
| 3 | 1 | drop | protein | 7-10 (mg/ml) | |
| 4 | 1 | reservoir | ammonium sulfate | 1.8 (M) | |
| 5 | 1 | reservoir | Tris-HCl | 0.1 (M) | pH8.5 |
