6ZAG
Room temperature XFEL Isopenicillin N synthase structure in complex with Fe and ACV after exposure to dioxygen for 500ms.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | FREE ELECTRON LASER |
| Source details | SLAC LCLS BEAMLINE MFX |
| Synchrotron site | SLAC LCLS |
| Beamline | MFX |
| Temperature [K] | 298 |
| Detector technology | CCD |
| Collection date | 2018-12-10 |
| Detector | RAYONIX MX340-HS |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 41.898, 75.879, 101.904 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.287 - 1.400 |
| R-factor | 0.1686 |
| Rwork | 0.168 |
| R-free | 0.18120 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1blz |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.680 |
| Data reduction software | cctbx.xfel |
| Data scaling software | cxi.merge |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.290 | 1.424 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Number of reflections | 64897 | 3173 |
| <I/σ(I)> | 35.087 | 0.404 |
| Completeness [%] | 100.0 | 99.97 |
| Redundancy | 103.55 | 17.73 |
| CC(1/2) | 0.980 | 0.023 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 8.5 | 298 | 1.7 M Li2SO4, 0.1 M TRIS pH 8.5 |
