6ZAH
Room temperature XFEL Isopenicillin N synthase structure in complex with Fe and ACV after exposure to dioxygen for 800ms.
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 | 41.918, 75.895, 101.923 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.929 - 1.430 |
| R-factor | 0.1657 |
| Rwork | 0.165 |
| R-free | 0.20210 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1blz |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.714 |
| 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] | 21.190 | 1.455 |
| High resolution limit [Å] | 1.430 | 1.430 |
| Number of reflections | 61018 | 3049 |
| <I/σ(I)> | 28.131 | 0.312 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 85.25 | 19.57 |
| CC(1/2) | 0.977 | 0.060 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 8.5 | 298 | 1.7M Li2SO4, 0.1M TRIS pH 8.5 |
