8CCR
Crystal structure of the T19D mutant of the de novo diheme binding 4D2
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 | 2021-11-22 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | H 3 |
| Unit cell lengths | 81.093, 81.093, 58.585 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 40.550 - 2.100 |
| R-factor | 0.20292 |
| Rwork | 0.200 |
| R-free | 0.23259 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.022 |
| RMSD bond angle | 2.561 |
| Data reduction software | DIALS |
| Data scaling software | xia2 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.580 | 2.160 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.102 | 0.367 |
| Rmeas | 0.105 | 0.376 |
| Number of reflections | 8376 | 675 |
| <I/σ(I)> | 15.4 | 3.8 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 21.2 | 21.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | Crystallisation buffer: 2.1 M DL-malic acid, Purification buffer: 20 mM CHES, 100mM KCl, pH 8.6 |
