5UL8
Apo KPC-2 beta-lactamase crystal structure at 1.15 Angstrom resolution
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 | 2014-06-11 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 2 21 21 |
| Unit cell lengths | 55.800, 60.200, 78.620 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 32.136 - 1.150 |
| R-factor | 0.1228 |
| Rwork | 0.122 |
| R-free | 0.13930 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.075 |
| 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] | 45.500 | 45.500 | 1.210 |
| High resolution limit [Å] | 1.150 | 3.640 | 1.150 |
| Rmerge | 0.078 | 0.047 | 0.525 |
| Rmeas | 0.085 | 0.065 | 0.051 |
| Rpim | 0.032 | 0.024 | 0.020 |
| Total number of observations | 605873 | 20373 | 42259 |
| Number of reflections | 93824 | ||
| <I/σ(I)> | 11 | 26 | 2 |
| Completeness [%] | 99.1 | 98.6 | 94.4 |
| Redundancy | 6.5 | 6.4 | 3.3 |
| CC(1/2) | 0.998 | 0.998 | 0.830 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | 2.0 M Ammonium sulfate, 5% (v/v) Ethanol |
