8P7O
Isopenicillin N synthase in complex with Fe and Aad-Cys-[(S)-1-amino-2-methylpropane-1-sulfonic acid]
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-03-02 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 41.259, 74.459, 100.994 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 59.930 - 1.700 |
| R-factor | 0.1976 |
| Rwork | 0.196 |
| R-free | 0.22670 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.527 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 59.930 | 1.730 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.371 | 3.208 |
| Rmeas | 0.386 | 3.330 |
| Rpim | 0.104 | 0.887 |
| Number of reflections | 35099 | 1829 |
| <I/σ(I)> | 5.5 | 0.9 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 13.5 | 13.9 |
| CC(1/2) | 0.993 | 0.488 |
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 |
