3RXX
KPC-2 carbapenemase in complex with 3-NPBA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL11-1 |
| Synchrotron site | SSRL |
| Beamline | BL11-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-07-16 |
| Detector | MARMOSAIC 325 mm CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 50.348, 66.558, 73.598 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 27.770 - 1.620 |
| R-factor | 0.16201 |
| Rwork | 0.160 |
| R-free | 0.19216 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3c5a |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.226 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.680 |
| High resolution limit [Å] | 1.620 | 1.620 |
| Rmerge | 0.059 | 0.361 |
| Number of reflections | 29570 | |
| <I/σ(I)> | 21.3 | 3.25 |
| Completeness [%] | 91.9 | 75.7 |
| Redundancy | 4.4 | 4.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4 | 293 | 20% PEG6000, 100 mM potassium thiocyanate, 100 mM citrate, pH 4.0, VAPOR DIFFUSION, SITTING DROP, temperature 293.0K |
