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 | 2022-01-24 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.97950 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 39.883, 43.033, 43.184 |
| Unit cell angles | 90.00, 96.82, 90.00 |
Refinement procedure
| Resolution | 39.600 - 1.463 |
| R-factor | 0.2081 |
| Rwork | 0.206 |
| R-free | 0.24880 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 0.990 |
| Data reduction software | XDS (20220110) |
| Data scaling software | Aimless (0.7.7) |
| Phasing software | PHASER (ccp4-8.0) |
| Refinement software | BUSTER (2.11.8) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.601 | 1.602 |
| High resolution limit [Å] | 1.463 | 1.463 |
| Rmerge | 0.041 | 0.760 |
| Rmeas | 0.045 | 0.920 |
| Rpim | 0.020 | 0.506 |
| Number of reflections | 17326 | 867 |
| <I/σ(I)> | 14.6 | 1.2 |
| Completeness [%] | 68.6 | 14.4 |
| Redundancy | 4.8 | 2.8 |
| CC(1/2) | 0.999 | 0.555 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.71 | 293 | Protein:ligand complex at ~4mg/ml in 20 mM HEPES pH 7.5, 150 mM NaCl, 5% glycerol, 2 mM TCEP, 1%DMSO. 150nL mixed with 150nL of well solution, 0.1M PCPT* pH 8.71, Na3 Citrate 0.93 M. *PCPT = Sodium propionate, sodium cacodylate trihydrate, bis-tris propane buffer system. Using STPLabtech Mosquito. |
