6JN4
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) | 1.0000 |
| Spacegroup name | P 3 2 1 |
| Unit cell lengths | 164.785, 164.785, 94.683 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 47.569 - 1.900 |
| R-factor | 0.1812 |
| Rwork | 0.180 |
| R-free | 0.22100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5lca |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.142 |
| 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 | 1.930 |
| High resolution limit [Å] | 1.900 | 5.160 | 1.900 |
| Rmerge | 0.305 | 0.269 | |
| Rmeas | 0.313 | 0.276 | |
| Rpim | 0.071 | 0.061 | 0.280 |
| Total number of observations | 2274445 | ||
| Number of reflections | 116149 | 6054 | 5771 |
| <I/σ(I)> | 3.9 | ||
| Completeness [%] | 100.0 | 99.7 | 100 |
| Redundancy | 19.6 | 19.8 | 19.5 |
| CC(1/2) | 0.968 | 0.727 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.5 | 293 | 0.1M Lithium Sulphate, 0.05M Sodium Acetate (pH 4.5), 32-35 % (v/v) Polyethylene glycol 8000 |
