6K4T
Crystal structure of SMB-1 metallo-beta-lactamase in a complex with TSA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AichiSR BEAMLINE BL2S1 |
| Synchrotron site | AichiSR |
| Beamline | BL2S1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-10-13 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.12 |
| Spacegroup name | P 1 |
| Unit cell lengths | 37.040, 41.590, 45.550 |
| Unit cell angles | 108.60, 102.75, 106.06 |
Refinement procedure
| Resolution | 19.660 - 1.390 |
| R-factor | 0.14811 |
| Rwork | 0.147 |
| R-free | 0.17030 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5b1u |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.304 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0230) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.610 | 1.470 |
| High resolution limit [Å] | 1.390 | 1.390 |
| Rmerge | 0.056 | 0.077 |
| Number of reflections | 42083 | 5988 |
| <I/σ(I)> | 16.6 | |
| Completeness [%] | 90.3 | 87.9 |
| Redundancy | 3.7 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.2M lithium sulfate, 0.1M Tris-HCl (pH 8.5), 20% PEG 4000 |
