7DMN
Crystal structure of two pericyclases catalyzing [4+2] cycloaddition
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-11-11 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1.540562 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 84.968, 82.429, 48.192 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 13.610 - 2.000 |
| R-factor | 0.1609 |
| Rwork | 0.157 |
| R-free | 0.20520 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | Se-Fsa2 |
| Data reduction software | CrysalisPro |
| Data scaling software | CrysalisPro |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.18.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 13.610 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.090 | 0.363 |
| Number of reflections | 23436 | 2349 |
| <I/σ(I)> | 26.86 | 7.15 |
| Completeness [%] | 99.3 | |
| Redundancy | 12.6 |
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 |
