4NFN
Human tau tubulin kinase 1 (TTBK1) complexed with 3-({5-[(4-amino-4-methylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-bromophenol
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 | 2012-11-08 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 169.490, 39.910, 50.530 |
| Unit cell angles | 90.00, 105.34, 90.00 |
Refinement procedure
| Resolution | 32.200 - 1.420 |
| R-factor | 0.1862 |
| Rwork | 0.185 |
| R-free | 0.20870 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4nfm |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.010 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | BUSTER-TNT (BUSTER 2.11.4) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 38.770 | 1.500 |
| High resolution limit [Å] | 1.420 | 1.420 |
| Rmerge | 0.041 | 0.375 |
| Number of reflections | 60739 | |
| <I/σ(I)> | 13 | 2.3 |
| Completeness [%] | 98.5 | 98.2 |
| Redundancy | 3.3 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 277 | 100 mM Ammonium Acetate, pH 7.0, 19% (w/v) PEG5000 (methyl ester), 100 mM Ammonium Acetate, unbuffered, vapor diffusion, hanging drop, temperature 277K |
