4TYT
Crystal Structure of BcII metallo-beta-lactamase in complex with ML302F
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E+ SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-06-22 |
| Detector | RIGAKU SATURN 944+ |
| Wavelength(s) | 1.54 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 53.079, 61.358, 69.416 |
| Unit cell angles | 90.00, 93.00, 90.00 |
Refinement procedure
| Resolution | 28.054 - 1.799 |
| R-factor | 0.1549 |
| Rwork | 0.150 |
| R-free | 0.20130 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4c09 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.986 |
| Data reduction software | DENZO (701c3.db027) |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.8.4_1496)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 28.000 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.108 | 0.366 |
| Number of reflections | 20706 | |
| <I/σ(I)> | 7.86 | 1.56 |
| Completeness [%] | 99.7 | 99.1 |
| Redundancy | 2.9 | 1.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 298 | 0.2 M A.S., 0.1M BIS-TRIS, 25% PEG 3350 |
