9H4C
Crystal structure of the diheme 4D2 (mutant T19D) with bound Fe(III) mesoporphyrin IX
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 193 |
| Detector technology | PIXEL |
| Collection date | 2023-01-28 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.95373 |
| Spacegroup name | H 3 |
| Unit cell lengths | 81.187, 81.187, 58.817 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 45.110 - 1.980 |
| R-factor | 0.19818 |
| Rwork | 0.195 |
| R-free | 0.25405 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 2.498 |
| Data reduction software | xia2.multiplex |
| Data scaling software | xia2.multiplex |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.110 | 2.010 |
| High resolution limit [Å] | 1.980 | 1.980 |
| Rpim | 0.082 | |
| Number of reflections | 10079 | 504 |
| <I/σ(I)> | 11.2 | |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 85.6 | |
| CC(1/2) | 0.988 | 0.402 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 2.1M DL-Malic acid, pH 7.0 |
