6ZAK
Room temperature XFEL Isopenicillin N synthase structure in complex with the Fe(IV)=O mimic VO and ACV.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | FREE ELECTRON LASER |
| Source details | SACLA BEAMLINE BL2 |
| Synchrotron site | SACLA |
| Beamline | BL2 |
| Temperature [K] | 298 |
| Detector technology | CCD |
| Collection date | 2019-07-10 |
| Detector | RAYONIX MX300-HS |
| Wavelength(s) | 1.23997 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 41.790, 75.564, 101.724 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.410 - 1.540 |
| R-factor | 0.1978 |
| Rwork | 0.197 |
| R-free | 0.22640 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1blz |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.002 |
| 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] | 34.410 | 1.566 |
| High resolution limit [Å] | 1.540 | 1.540 |
| Number of reflections | 48446 | 2360 |
| <I/σ(I)> | 32.942 | 0.706 |
| Completeness [%] | 100.0 | 99.92 |
| Redundancy | 35.2 | 11.56 |
| CC(1/2) | 0.936 | 0.026 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 8.5 | 298 | 1.7 M Li2So4, 0.1 M TRIS pH8.5 |
