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 | 2021-03-04 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 126.332, 175.709, 115.283 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 102.570 - 2.182 |
| Rwork | 0.187 |
| R-free | 0.22620 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4hty |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.627 |
| Data reduction software | autoPROC |
| Data scaling software | autoPROC |
| Phasing software | BUCCANEER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 102.570 | 2.220 |
| High resolution limit [Å] | 2.180 | 2.180 |
| Rmerge | 0.264 | 3.784 |
| Rmeas | 0.274 | 3.926 |
| Rpim | 0.074 | 1.044 |
| Number of reflections | 60843 | 3330 |
| <I/σ(I)> | 8.3 | |
| Completeness [%] | 91.0 | 99.9 |
| Redundancy | 13.5 | 13.9 |
| CC(1/2) | 0.996 | 0.351 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | PS: 12 mg/mL in 20 mM MOPS 7.5, 50 mM NaCl 1.5:1 with WS containing 30% MPD, 6% PEG4000, with seeding from higher [PEG] crystals. |
