4OOY
Avibactam and class C beta-lactamases: mechanism of inhibition, conservation of binding pocket and implications for resistance
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 200 |
| Detector technology | PIXEL |
| Collection date | 2013-01-08 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 44.757, 71.269, 106.129 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 59.170 - 1.100 |
| R-factor | 0.1658 |
| Rwork | 0.165 |
| R-free | 0.18660 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.029 |
| RMSD bond angle | 2.499 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 106.129 | 106.129 | 1.250 |
| High resolution limit [Å] | 1.105 | 3.750 | 1.190 |
| Rmerge | 0.024 | 0.800 | |
| Total number of observations | 23073 | 97889 | |
| Number of reflections | 124681 | ||
| <I/σ(I)> | 19.4 | 22 | 1 |
| Completeness [%] | 96.2 | 99.5 | 93.5 |
| Redundancy | 6.6 | 6.2 | 6.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 0.1M Tris, 20% PEG 8000, 0.1M K2HSO4, pH 8.0, VAPOR DIFFUSION, HANGING DROP |
