5HX8
Jak1 complex with 4-[(4-aminocyclohexyl)amino]-3-(1H-benzimidazol-2-yl)-1H-pyridin-2-one
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 | 2011-11-28 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.760, 172.970, 44.720 |
Unit cell angles | 90.00, 93.60, 90.00 |
Refinement procedure
Resolution | 44.630 - 2.200 |
R-factor | 0.1992 |
Rwork | 0.197 |
R-free | 0.23970 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.009 |
RMSD bond angle | 1.050 |
Data scaling software | Aimless (0.3.6) |
Phasing software | BUSTER |
Refinement software | BUSTER-TNT (2.11.5) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 44.630 | 44.630 | 2.460 |
High resolution limit [Å] | 2.200 | 4.920 | 2.200 |
Rmerge | 0.061 | 0.028 | 0.453 |
Rmeas | 0.072 | 0.034 | 0.540 |
Rpim | 0.039 | 0.019 | 0.291 |
Total number of observations | 108761 | 9018 | 30751 |
Number of reflections | 32260 | ||
<I/σ(I)> | 12.6 | 31 | 2.8 |
Completeness [%] | 98.4 | 94.9 | 98.8 |
Redundancy | 3.4 | 3.2 | 3.4 |
CC(1/2) | 0.998 | 0.997 | 0.831 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 100mM MES pH 6.25, 33 % PEG 6000 |