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 |