5P9J
BTK1 COCRYSTALLIZED WITH IBRUTINIB
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 | 2014-03-06 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.00 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 72.250, 104.610, 38.100 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 52.310 - 1.080 |
R-factor | 0.21 |
Rwork | 0.209 |
R-free | 0.22370 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.024 |
RMSD bond angle | 2.229 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 52.305 | 52.305 | 1.110 |
High resolution limit [Å] | 1.050 | 3.130 | 1.050 |
Rmerge | 0.088 | 0.024 | 2.882 |
Rmeas | 0.096 | 0.026 | 3.651 |
Total number of observations | 611160 | ||
Number of reflections | 103855 | 5427 | 4190 |
<I/σ(I)> | 10.63 | 60.19 | 0.27 |
Completeness [%] | 75.7 | 99.1 | 19.1 |
CC(1/2) | 0.999 | 0.999 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7 | 298 | PEG 3350, sodium actate, BisTrisPropane |