6W7O
Ternary complex structure - BTK cIAP compound 17
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-02-26 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 |
| Unit cell lengths | 37.980, 56.330, 98.120 |
| Unit cell angles | 104.98, 100.89, 90.13 |
Refinement procedure
| Resolution | 54.340 - 2.170 |
| R-factor | 0.198 |
| Rwork | 0.196 |
| R-free | 0.24000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4KMN; 5P9J |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.950 |
| Data reduction software | autoPROC |
| Data scaling software | autoPROC |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 94.000 | 2.180 |
| High resolution limit [Å] | 2.170 | 2.170 |
| Rmerge | 0.078 | |
| Number of reflections | 38604 | 414 |
| <I/σ(I)> | 6.8 | |
| Completeness [%] | 94.6 | |
| Redundancy | 1.8 | |
| CC(1/2) | 0.990 | 0.760 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.7 | 298 | 50 mM ammonium sulfate, 100 mM Bis-Tris pH 6.7, 29% PE15/4 |
