8RDB
Isopenicillin N synthase N252E 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 | 2023-11-12 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 41.270, 74.560, 101.070 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.830 - 1.370 |
| R-factor | 0.1573 |
| Rwork | 0.155 |
| R-free | 0.19290 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.935 |
| Data reduction software | xia2 |
| Data scaling software | DIALS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.830 | 1.410 |
| High resolution limit [Å] | 1.370 | 1.370 |
| Rmerge | 0.122 | 2.699 |
| Rmeas | 0.127 | 2.809 |
| Rpim | 0.034 | 0.768 |
| Total number of observations | 885861 | 62522 |
| Number of reflections | 66337 | 4804 |
| <I/σ(I)> | 12.5 | 1 |
| Completeness [%] | 99.9 | |
| Redundancy | 13.4 | 13 |
| CC(1/2) | 0.999 | 0.554 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 8.3 | 298 | 1.7M Li2SO4, 0.1M Tris pH 8.3 |
