9S1K
Isopenicillin N synthase S281A variant in complex with Fe and ACV under anaerobic conditions.
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 | 2022-11-27 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 41.120, 73.830, 100.520 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 59.500 - 1.380 |
| R-factor | 0.1653 |
| Rwork | 0.165 |
| R-free | 0.18920 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.945 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 59.500 | 1.400 |
| High resolution limit [Å] | 1.380 | 1.380 |
| Rmerge | 0.075 | 2.452 |
| Rmeas | 0.081 | 2.647 |
| Rpim | 0.030 | 0.990 |
| Number of reflections | 63582 | 3025 |
| <I/σ(I)> | 15.6 | 1.2 |
| Completeness [%] | 99.7 | 97.9 |
| Redundancy | 13.3 | 13.5 |
| CC(1/2) | 1.000 | 0.595 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 8.3 | 293 | 1.7 M Li2SO4, 0.1M Tris pH 8.3 |
