4B4X
Crystal structure of a complex between Actinomadura R39 DD-peptidase and a sulfonamide boronate inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE BM30A |
| Synchrotron site | ESRF |
| Beamline | BM30A |
| Temperature [K] | 100 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 102.332, 92.113, 105.957 |
| Unit cell angles | 90.00, 95.90, 90.00 |
Refinement procedure
| Resolution | 35.130 - 2.650 |
| R-factor | 0.21998 |
| Rwork | 0.217 |
| R-free | 0.26849 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1w8q |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.428 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.640 | 2.790 |
| High resolution limit [Å] | 2.650 | 2.650 |
| Rmerge | 0.110 | 0.670 |
| Number of reflections | 55993 | |
| <I/σ(I)> | 8.3 | 2.1 |
| Completeness [%] | 98.3 | 98.2 |
| Redundancy | 3.6 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
