Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-04-05 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 |
| Unit cell lengths | 41.020, 49.187, 52.143 |
| Unit cell angles | 71.82, 79.00, 66.84 |
Refinement procedure
| Resolution | 49.390 - 1.400 |
| Rwork | 0.167 |
| R-free | 0.18790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1oht |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.906 |
| 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] | 49.390 | 49.390 | 1.420 |
| High resolution limit [Å] | 1.400 | 7.670 | 1.400 |
| Rmerge | 0.033 | 0.019 | 0.260 |
| Rmeas | 0.046 | 0.027 | 0.368 |
| Rpim | 0.033 | 0.019 | 0.260 |
| Number of reflections | 67209 | 421 | 3218 |
| <I/σ(I)> | 14.1 | ||
| Completeness [%] | 96.1 | ||
| Redundancy | 3.4 | 3.4 | 2.6 |
| CC(1/2) | 0.999 | 0.999 | 0.875 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.2 M Sodium thiocyanate, 20%c w/v PEG 3350 |
