5UJ4
Crystal structure of the KPC-2 beta-lactamase complexed with hydrolyzed faropenem
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-12-06 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 2 21 21 |
| Unit cell lengths | 57.140, 59.130, 77.380 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 36.290 - 1.400 |
| R-factor | 0.1527 |
| Rwork | 0.151 |
| R-free | 0.18800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.839 |
| Data reduction software | iMOSFLM (7.2.1) |
| Data scaling software | SCALA (3.3.22) |
| Phasing software | PHASER (2.7.16) |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 46.980 | 46.980 | 1.480 |
| High resolution limit [Å] | 1.400 | 4.430 | 1.400 |
| Rmerge | 0.095 | 0.063 | 0.888 |
| Rmeas | 0.102 | 0.082 | 0.069 |
| Rpim | 0.038 | 0.031 | 0.027 |
| Total number of observations | 367121 | 11476 | 49948 |
| Number of reflections | 52337 | ||
| <I/σ(I)> | 9.9 | 20.5 | 2.2 |
| Completeness [%] | 99.9 | 97.2 | 100 |
| Redundancy | 7 | 6.5 | 6.6 |
| CC(1/2) | 0.996 | 0.989 | 0.730 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | 2.0 M Ammonium sulfate, 5% (v/v) Ethanol |
