5F1Z
Structure of TYK2 with inhibitor 16: 3-azanyl-5-[(2~{S})-3-methylbutan-2-yl]-7-[1-methyl-5-(2-oxidanylpropan-2-yl)pyrazol-3-yl]-1~{H}-pyrazolo[4,3-c]pyridin-4-one
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.3 |
Synchrotron site | ALS |
Beamline | 5.0.3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-11-08 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.98 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 47.805, 47.805, 476.248 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 30.000 - 2.650 |
R-factor | 0.2201 |
Rwork | 0.216 |
R-free | 0.31000 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 1.034 |
Data scaling software | SCALEPACK |
Phasing software | PHASER (2.5.1) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.390 |
High resolution limit [Å] | 2.350 | 6.370 | 2.350 |
Rmerge | 0.127 | 0.068 | 0.551 |
Total number of observations | 92057 | ||
Number of reflections | 14704 | ||
<I/σ(I)> | 7.1 | ||
Completeness [%] | 99.0 | 99.8 | 94.6 |
Redundancy | 6.3 | 6 | 4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 293 | 15% PEG 5000 MME, and 100 mM Sodium Citrate (pH 6.0) |