6F2N
Crystal structure of BCII Metallo-beta-lactamase in complex with KDU197
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-03-08 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9796 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 53.169, 61.668, 69.675 |
| Unit cell angles | 90.00, 93.13, 90.00 |
Refinement procedure
| Resolution | 28.189 - 1.149 |
| R-factor | 0.1347 |
| Rwork | 0.134 |
| R-free | 0.15110 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4tyt |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.552 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 28.189 | 1.180 |
| High resolution limit [Å] | 1.149 | 1.150 |
| Rmeas | 0.069 | 0.934 |
| Number of reflections | 77781 | 5393 |
| <I/σ(I)> | 14.2 | 1.9 |
| Completeness [%] | 97.5 | 91.8 |
| Redundancy | 6.6 | 6.3 |
| CC(1/2) | 0.998 | 0.753 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2 M A.S., 0.1M BIS-TRIS, 25% PEG 3350, 10mM inhibitor |
