9I3C
Isopenicillin N synthase co-crystallised with Fe and ACdV after 10s O2 exposure
This is a non-PDB format compatible entry.
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] | 293 |
| Detector technology | CCD |
| Collection date | 2021-03-08 |
| Detector | RAYONIX MX340-HS |
| Wavelength(s) | 1.300289 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 41.590, 75.036, 101.620 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 22.440 - 1.700 |
| R-factor | 0.1581 |
| Rwork | 0.156 |
| R-free | 0.19000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.056 |
| Data reduction software | cctbx.xfel |
| Data scaling software | cctbx.xfel.merge |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 22.440 | 1.730 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rpim | 0.087 | |
| Number of reflections | 35807 | 1792 |
| <I/σ(I)> | 5.699 | 0.98 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 172.39 | 54.99 |
| CC(1/2) | 0.992 | 0.411 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 8.3 | 293 | 1.7 M Li2SO4, 0.1 M Tris pH 8.3 |
