4BD0
X-ray structure of a perdeuterated Toho-1 R274N R276N double mutant Beta-lactamase in complex with a fully deuterated boronic acid (BZB)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-08-08 |
| Detector | ADSC QUANTUM 315 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 72.500, 72.500, 97.670 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 26.408 - 1.207 |
| R-factor | 0.1181 |
| Rwork | 0.117 |
| R-free | 0.13270 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2zq8 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.432 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 26.410 | 1.270 |
| High resolution limit [Å] | 1.210 | 1.210 |
| Rmerge | 0.080 | 0.230 |
| Number of reflections | 91485 | |
| <I/σ(I)> | 5.4 | 2.9 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 10.1 | 9.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 293 | 2.0 M AMMONIUM SULFATE AND 0.1 M SODIUM CITRATE PD 5.1 PREPARED IN 99.9 PERCENT D2O AT 20 C |
