8BXL
Patulin Synthase from Penicillium expansum
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 | 2022-07-26 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.9655 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 104.841, 144.163, 155.240 |
| Unit cell angles | 90.00, 91.53, 90.00 |
Refinement procedure
| Resolution | 48.740 - 2.400 |
| R-factor | 0.18429 |
| Rwork | 0.182 |
| R-free | 0.22244 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.528 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (v7.1.018) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.740 | 2.440 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.155 | 1.113 |
| Rmeas | 0.168 | 1.211 |
| Rpim | 0.064 | 0.470 |
| Total number of observations | 60753 | |
| Number of reflections | 179872 | 8892 |
| <I/σ(I)> | 9.5 | 3 |
| Completeness [%] | 100.0 | |
| Redundancy | 6.9 | 6.8 |
| CC(1/2) | 0.978 | 0.720 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | Calcium chloride, PEG6000 and sodium acetate pH 5 |
