2FFY
AmpC beta-lactamase N289A mutant in complex with a boronic acid deacylation transition state analog compound SM3
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 5ID-B |
| Synchrotron site | APS |
| Beamline | 5ID-B |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2003-03-04 |
| Detector | MARRESEARCH |
| Wavelength(s) | 0.97014 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 118.840, 76.063, 97.898 |
| Unit cell angles | 90.00, 115.85, 90.00 |
Refinement procedure
| Resolution | 15.000 - 1.070 |
| R-factor | 0.1334 |
| Rwork | 0.133 |
| R-free | 0.16350 |
| Structure solution method | AB INITIO |
| Starting model (for MR) | 1pi4 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 0.029 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | SHELX |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 15.000 | 1.110 |
| High resolution limit [Å] | 1.070 | 1.070 |
| Rmerge | 0.055 | 0.477 |
| Number of reflections | 325964 | |
| <I/σ(I)> | 12.07 | 2.34 |
| Completeness [%] | 94.7 | 85.7 |
| Redundancy | 3.6 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.7 | 295 | POTASSIUM PHOSPHATE BUFFER, pH 8.7, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
