4A7Z
Complex of bifunctional aldos-2-ulose dehydratase with the reaction intermediate ascopyrone M
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-2 |
| Synchrotron site | ESRF |
| Beamline | ID14-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC CCD |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 132.220, 82.670, 97.910 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.330 - 2.600 |
| R-factor | 0.19739 |
| Rwork | 0.194 |
| R-free | 0.26694 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4a7k |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.695 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.6.0116) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.000 | 2.700 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.120 | 0.540 |
| Number of reflections | 33047 | |
| <I/σ(I)> | 8.4 | 2.2 |
| Completeness [%] | 93.2 | 99.3 |
| Redundancy | 4 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7 | 0.1 M BISTRIS-PROPANE, 0.2 M NACL, 16% PEG6000. CRYSTALS WERE OBTAINED BY CO-CRYSTALLISATION IN THE PRESENCE OF 0.2 M ANHYDROFRUCTOSE INCUBATED WITH 0,2M HYDROXYLAMINE, pH 7 |
