6W8I
Ternary complex structure - BTK cIAP compound 15
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-09-08 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 69.250, 109.490, 188.740 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.740 - 3.800 |
| R-factor | 0.213 |
| Rwork | 0.211 |
| R-free | 0.25100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4KMN; 5P9J |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.910 |
| 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] | 50.000 | 3.813 |
| High resolution limit [Å] | 3.800 | 3.800 |
| Rpim | 0.152 | 0.368 |
| Number of reflections | 14726 | 156 |
| <I/σ(I)> | 5.7 | 2.5 |
| Completeness [%] | 100.0 | |
| Redundancy | 6.6 | |
| CC(1/2) | 0.980 | 0.700 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 24% PEG3350, 0.2 M Sodium Formate pH 7, 200 mM Sodium Chloride |
