2BU3
Acyl-enzyme intermediate between Alr0975 and glutathione at pH 3.4
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-04-20 |
| Detector | ADSC CCD |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 56.253, 58.259, 72.561 |
| Unit cell angles | 90.00, 108.87, 90.00 |
Refinement procedure
| Resolution | 29.590 - 1.400 |
| R-factor | 0.174 |
| Rwork | 0.174 |
| R-free | 0.18800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2btw |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.159 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.000 | 1.480 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.080 | 0.300 |
| Number of reflections | 87418 | |
| <I/σ(I)> | 6 | 2.1 |
| Completeness [%] | 99.6 | 99.6 |
| Redundancy | 3.6 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 3.2 | pH 3.20 |
