7E22
Crystal structure of two pericyclases catalyzing [4+2] cycloaddition
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-01-01 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.978253 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 54.761, 83.060, 83.788 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.880 - 2.630 |
| R-factor | 0.1737 |
| Rwork | 0.172 |
| R-free | 0.20660 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7dmn |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.391 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | REFMAC (5.8.0222) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.730 |
| High resolution limit [Å] | 2.630 | 2.630 |
| Rmerge | 0.145 | 0.555 |
| Number of reflections | 140821 | 11809 |
| <I/σ(I)> | 19 | 3.33 |
| Completeness [%] | 99.9 | 99.8 |
| Redundancy | 11.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 289 | 28% PEG 2000mme, 0.1 M BIS-TRIS propane pH 6.3, 20 mM TEAOH pH 7.5 |
