6NKK
Structure of PhqE Reductase/Diels-Alderase from Penicillium fellutanum in complex with NADP+ and premalbrancheamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-B |
| Synchrotron site | APS |
| Beamline | 23-ID-B |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-02-07 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.033 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 209.586, 117.248, 64.809 |
| Unit cell angles | 90.00, 107.96, 90.00 |
Refinement procedure
| Resolution | 46.377 - 2.299 |
| R-factor | 0.2953 |
| Rwork | 0.293 |
| R-free | 0.33570 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Data scaling software | XDS |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.14_3260) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.380 | 2.380 |
| High resolution limit [Å] | 2.290 | 2.290 |
| Number of reflections | 65748 | |
| <I/σ(I)> | 8.7 | 1.6 |
| Completeness [%] | 99.3 | 97.4 |
| Redundancy | 6.5 | 6.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293 | 19% PEG 3350, 150 mM DL-malic acid, 2.5% ethylene glycol, 1 mM premalbrancheamide, 4 mM NADP+, 1% DMSO |
