7OCV
Human TNKS1 in complex with 3-[4-(1-Hydroxy-1-methyl-ethyl)-phenyl]-6-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-02-22 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.00007 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 77.737, 94.976, 62.228 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.250 - 1.432 |
| R-factor | 0.187 |
| Rwork | 0.186 |
| R-free | 0.20960 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6qxu |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.920 |
| Data reduction software | XDS |
| Data scaling software | autoPROC |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.8 (20-APR-2021)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.250 | 1.560 |
| High resolution limit [Å] | 1.432 | 1.432 |
| Rmeas | 0.073 | |
| Rpim | 0.028 | 0.489 |
| Number of reflections | 33681 | 1686 |
| <I/σ(I)> | 12.9 | |
| Completeness [%] | 93.7 | |
| Redundancy | 6.7 | |
| CC(1/2) | 0.999 | 0.659 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 277 | 26% PEG 3350, 0.1 M HEPES, pH 7.0 |
