Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E+ SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2024-07-10 |
| Detector | RIGAKU SATURN A200 |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 36.110, 125.822, 47.614 |
| Unit cell angles | 90.00, 93.07, 90.00 |
Refinement procedure
| Resolution | 27.340 - 1.900 |
| R-factor | 0.222 |
| Rwork | 0.220 |
| R-free | 0.27300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.100 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.3) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.930 |
| High resolution limit [Å] | 1.900 | 5.160 | 1.900 |
| Rmerge | 0.046 | 0.033 | 0.242 |
| Rmeas | 0.052 | 0.038 | 0.282 |
| Rpim | 0.024 | 0.018 | 0.140 |
| Total number of observations | 135960 | ||
| Number of reflections | 31719 | 1683 | 882 |
| <I/σ(I)> | 14.9 | ||
| Completeness [%] | 95.1 | 98.9 | 54.4 |
| Redundancy | 4.3 | 4.7 | 3 |
| CC(1/2) | 1.000 | 0.999 | 0.969 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 12.5% w/v PEG 1000, 12.5% w/v PEG 3350,12.5% v/v MPD, 0.03M of each halide, 0.1M MES/imidazole pH 6.5 |
