2ZQC
Aztreonam acyl-intermediate structure of class a beta-lactam Toho-1 E166A/R274N/R276N triple mutant
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL26B2 |
| Synchrotron site | SPring-8 |
| Beamline | BL26B2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-01-28 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.7 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 72.293, 72.293, 97.578 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.000 - 1.070 |
| R-factor | 0.13424 |
| Rwork | 0.134 |
| R-free | 0.14643 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2zq7 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.496 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.090 |
| High resolution limit [Å] | 1.070 | 1.070 |
| Rmerge | 0.077 | 0.313 |
| Number of reflections | 129890 | |
| <I/σ(I)> | 19.1 | 5.16 |
| Completeness [%] | 99.9 | 98.3 |
| Redundancy | 10.4 | 7.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 298 | 1.95-2.10M ammonium sulfate, 0.2M sodium citrate, PH5.50, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
