Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-09-27 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.969 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 39.869, 70.546, 112.828 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 56.478 - 1.900 |
| Rwork | 0.180 |
| R-free | 0.21280 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1oht |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.597 |
| Data reduction software | Aimless (0.7.4) |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 112.830 | 112.830 | 1.940 |
| High resolution limit [Å] | 1.900 | 9.110 | 1.900 |
| Rmerge | 0.133 | 0.043 | 1.197 |
| Rmeas | 0.153 | 0.049 | 1.394 |
| Rpim | 0.073 | 0.024 | 0.699 |
| Number of reflections | 12942 | 150 | 808 |
| <I/σ(I)> | 8.5 | ||
| Completeness [%] | 99.8 | ||
| Redundancy | 7.9 | 6 | 7.2 |
| CC(1/2) | 0.993 | 0.998 | 0.562 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.1M HEPES pH7.0, 30% v/v Jeffamine ED-2003 |
