5EEC
Crystal structure of KPC-2 beta-lactamase in complex with the S02030 boronic acid inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-10-22 |
| Detector | RIGAKU SATURN 944+ |
| Wavelength(s) | 1.542 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 51.853, 77.883, 64.773 |
| Unit cell angles | 90.00, 108.67, 90.00 |
Refinement procedure
| Resolution | 32.880 - 1.870 |
| R-factor | 0.1678 |
| Rwork | 0.166 |
| R-free | 0.20560 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.718 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.920 |
| High resolution limit [Å] | 1.850 | 3.990 | 1.850 |
| Rmerge | 0.107 | 0.064 | 0.393 |
| Total number of observations | 113565 | ||
| Number of reflections | 39177 | ||
| <I/σ(I)> | 9.7 | ||
| Completeness [%] | 96.7 | 99.8 | 90.2 |
| Redundancy | 2.9 | 3.9 | 2.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.5 | 293 | 30% PEG 8000, 0.2 M lithium sulfate, and 0.1 M sodium acetate (pH 4.5) and 10:1 molar ratio with S02030 inhibitor |
