2Y4A
Unexpected tricovalent binding mode of boronic acids within the active site of a penicillin binding protein
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE BM30A |
Synchrotron site | ESRF |
Beamline | BM30A |
Temperature [K] | 100 |
Collection date | 2009-01-31 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 103.308, 91.568, 106.871 |
Unit cell angles | 90.00, 94.37, 90.00 |
Refinement procedure
Resolution | 46.100 - 2.700 |
R-factor | 0.189 |
Rwork | 0.187 |
R-free | 0.22500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2xdm |
RMSD bond length | 0.012 |
RMSD bond angle | 1.470 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Refinement software | REFMAC (5.5) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.100 | 2.850 |
High resolution limit [Å] | 2.700 | 2.700 |
Rmerge | 0.110 | 0.570 |
Number of reflections | 53645 | |
<I/σ(I)> | 15.1 | 2.8 |
Completeness [%] | 97.7 | 97.1 |
Redundancy | 5.4 | 5.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6 | pH 6 |