2I72
AmpC beta-lactamase in complex with 5-diformylaminomethyl-benzo[b]thiophen-2-boronic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.3.1 |
| Synchrotron site | ALS |
| Beamline | 8.3.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2004-06-18 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.115869 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 117.632, 77.236, 97.825 |
| Unit cell angles | 90.00, 116.73, 90.00 |
Refinement procedure
| Resolution | 45.310 - 2.200 |
| Rwork | 0.159 |
| R-free | 0.20500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1cb3 |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.566 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | CNS |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.314 | 2.320 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.087 | 0.345 |
| Total number of observations | 20830 | |
| Number of reflections | 39060 | |
| <I/σ(I)> | 7.2 | 3.9 |
| Completeness [%] | 98.3 | 97.4 |
| Redundancy | 3.8 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.7 | 294 | potassium phosphate buffer, pH 8.7, VAPOR DIFFUSION, HANGING DROP, temperature 294K |
