4B4Z
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 | 102.123, 90.692, 105.729 |
| Unit cell angles | 90.00, 94.52, 90.00 |
Refinement procedure
| Resolution | 35.250 - 2.200 |
| R-factor | 0.209 |
| Rwork | 0.206 |
| R-free | 0.26035 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1w8q |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.217 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.250 | 2.320 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.090 | 0.470 |
| Number of reflections | 97096 | |
| <I/σ(I)> | 12.1 | 3.3 |
| Completeness [%] | 99.5 | 99.1 |
| Redundancy | 5.4 | 5.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
