6J8Q
Serine Beta-Lactamase KPC-2 in Complex with Dual MBL/SBL Inhibitor WL-001
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 195 |
| Detector technology | PIXEL |
| Collection date | 2018-06-01 |
| Detector | DECTRIS PILATUS3 X CdTe 1M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 3 2 1 |
| Unit cell lengths | 165.159, 165.159, 94.895 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 47.677 - 1.787 |
| R-factor | 0.171 |
| Rwork | 0.170 |
| R-free | 0.20520 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3rxw |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.152 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER (2.6.0) |
| Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.840 |
| High resolution limit [Å] | 1.780 | 3.830 | 1.780 |
| Rmerge | 0.222 | 0.157 | |
| Rmeas | 0.228 | 0.161 | |
| Rpim | 0.057 | 0.036 | 0.910 |
| Total number of observations | 2249490 | ||
| Number of reflections | 136404 | 14371 | 11633 |
| <I/σ(I)> | 3.1 | ||
| Completeness [%] | 97.0 | 99.3 | 83.4 |
| Redundancy | 16.5 | 20.4 | 5.7 |
| CC(1/2) | 0.990 | 0.119 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.5 | 293 | 32% to 35% PEG 8000, 0.1M lithium sulphate, 0.05M sodium acetate (pH 4.5) |
