7APF
Crystal structure of JAK3 in complex with FM601 (compound 10a)
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 | 2018-04-18 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 0.99986 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 63.667, 62.498, 67.869 |
Unit cell angles | 90.00, 101.32, 90.00 |
Refinement procedure
Resolution | 45.560 - 1.950 |
R-factor | 0.2062 |
Rwork | 0.203 |
R-free | 0.25490 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5lwm |
RMSD bond length | 0.013 |
RMSD bond angle | 1.299 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.1) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0222) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 45.560 | 45.560 | 2.020 |
High resolution limit [Å] | 1.950 | 7.550 | 1.950 |
Rmerge | 0.108 | 0.075 | 0.721 |
Rmeas | 0.129 | 0.082 | 0.872 |
Rpim | 0.052 | 0.034 | 0.350 |
Number of reflections | 37245 | 699 | 3630 |
<I/σ(I)> | 8.2 | 2.4 | |
Completeness [%] | 97.6 | 99.5 | 97.7 |
Redundancy | 6 | 5.9 | 6.1 |
CC(1/2) | 0.994 | 0.995 | 0.823 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 277.15 | 25% PEG 3350, 0.1-0.2 M MgCl2, 0.1 M MES, pH 5.5 |