8CJH
Architecture of a PKS-NRPS hybrid megaenzyme involved in the biosynthesis of the genotoxin colibactin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-1 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-10-09 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 0.9655 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 187.643, 233.374, 256.598 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.395 - 2.982 |
| Rwork | 0.217 |
| R-free | 0.23840 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.105 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0403) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.395 | 3.088 |
| High resolution limit [Å] | 2.980 | 2.980 |
| Rmerge | 0.138 | 1.050 |
| Number of reflections | 114296 | 5592 |
| <I/σ(I)> | 9.5 | 1.6 |
| Completeness [%] | 93.6 | |
| Redundancy | 2 | |
| CC(1/2) | 0.996 | 0.522 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 0.1 M MES pH 6.5, 19 % PEG 3350 |
