5UJ3
Crystal structure of the KPC-2 beta-lactamase complexed with hydrolyzed cefotaxime
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-B |
| Synchrotron site | APS |
| Beamline | 23-ID-B |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-07-02 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 2 21 21 |
| Unit cell lengths | 56.930, 58.780, 76.840 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.894 - 1.450 |
| R-factor | 0.171 |
| Rwork | 0.169 |
| R-free | 0.21220 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.829 |
| 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] | 45.740 | 45.740 | 1.530 |
| High resolution limit [Å] | 1.450 | 4.590 | 1.450 |
| Rmerge | 0.127 | 0.043 | 0.684 |
| Rmeas | 0.138 | 0.062 | 0.047 |
| Rpim | 0.053 | 0.024 | 0.018 |
| Total number of observations | 296636 | 10435 | 33635 |
| Number of reflections | 45653 | ||
| <I/σ(I)> | 9.1 | 24.8 | 2.3 |
| Completeness [%] | 98.5 | 99.9 | 95.6 |
| Redundancy | 6.5 | 6.4 | 5.3 |
| CC(1/2) | 0.997 | 0.998 | 0.337 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | 2.0 M Ammonium sulfate, 5% (v/v) Ethanol |
