9QPJ
Isopenicillin N synthase in complex with Fe and IPN using tr-SSX
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 298 |
| Detector technology | PIXEL |
| Collection date | 2025-02-03 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.999850 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 41.915, 75.236, 101.841 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 60.510 - 1.900 |
| R-factor | 0.2064 |
| Rwork | 0.204 |
| R-free | 0.23790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.492 |
| Data reduction software | DIALS |
| Data scaling software | DIALS |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.21.1_5286) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.510 | 1.933 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Number of reflections | 26112 | 1258 |
| <I/σ(I)> | 2.003 | 0.572 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 31.61 | 22.78 |
| CC(1/2) | 0.931 | 0.242 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 8.5 | 293 | 1.7 M Li2SO4, 0.1 M Tris pH 8.5 |
