8GC7
Bruton's tyrosine kinase in complex with 5-(piperidin-1-yl)-3-{[4-(piperidin-4-yl)phenyl]amino}pyrazine-2-carboxamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.1 |
Synchrotron site | ALS |
Beamline | 5.0.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-11-04 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 0.977 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 37.993, 76.032, 105.120 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 61.610 - 1.900 |
R-factor | 0.1948 |
Rwork | 0.192 |
R-free | 0.22690 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.003 |
RMSD bond angle | 0.686 |
Data reduction software | DIALS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 61.610 | 1.950 |
High resolution limit [Å] | 1.900 | 1.900 |
Number of reflections | 24811 | 1700 |
<I/σ(I)> | 4.8 | |
Completeness [%] | 100.0 | 100 |
Redundancy | 6.3 | 5.8 |
CC(1/2) | 0.973 | 0.428 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 277 | 0.06 M Magnesium chloride hexahydrate, 0.06 M Calcium chloride dihydrate, 0.1M Imidazole, 0.1M MES monohydrate, 24% v/v PEG 500 MME, 12 % w/v PEG 20000, pH 6.5 |