1KPH
Crystal Structure of mycolic acid cyclopropane synthase CmaA1 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 | P 43 |
| Unit cell lengths | 77.623, 77.623, 174.878 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.830 - 2.000 |
| R-factor | 0.194 |
| Rwork | 0.194 |
| R-free | 0.24000 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.250 * |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.130 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.033 * | 0.081 * |
| Total number of observations | 267466 * | |
| Number of reflections | 68170 | |
| <I/σ(I)> | 29.4 | 20.8 |
| Completeness [%] | 98.0 | 99 |
| Redundancy | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Batch method * | 4.6 | 19 * | PEG 4000, sodium acetate, ammonium acetate, SAH, DDDMAB, pH 4.6, EVAPORATION at 292K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | 1 | SAH | 0.5-2 (mM) | |
| 2 | 1 | 1 | DDDMAB | 0.100-0.200 (mM) | |
| 3 | 1 | 1 | protein | 7-10 (mg/ml) | |
| 4 | 1 | 1 | PEG4000 | 8 (%) | |
| 5 | 1 | 1 | 0.1 (M) | pH4.6 | |
| 6 | 1 | 1 | 0.2 (M) |
