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 |