8P46
IPNS variant N252D in complex with Fe and IPN after O2 exposure
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 | 2023-03-09 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 41.114, 74.143, 100.962 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.480 - 1.770 |
| R-factor | 0.1928 |
| Rwork | 0.191 |
| R-free | 0.22750 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.631 |
| Data reduction software | xia2 |
| Data scaling software | DIALS |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.480 | 1.800 |
| High resolution limit [Å] | 1.770 | 1.770 |
| Rmeas | 0.285 | 2.892 |
| Number of reflections | 30908 | 1506 |
| <I/σ(I)> | 5.9 | 0.6 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 13.3 | 13.5 |
| CC(1/2) | 0.995 | 0.448 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 8.3 | 298 | 1.7 M Li2SO4, 0.1 M Tris pH 8.3 |
