7APG
Crystal structure of JAK3 in complex with FM587 (compound 9a)
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 | 57.469, 112.883, 102.897 |
Unit cell angles | 90.00, 97.21, 90.00 |
Refinement procedure
Resolution | 49.390 - 2.400 |
R-factor | 0.2143 |
Rwork | 0.212 |
R-free | 0.25570 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5lwm |
RMSD bond length | 0.010 |
RMSD bond angle | 1.082 |
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] | 49.390 | 49.390 | 2.530 |
High resolution limit [Å] | 2.400 | 7.590 | 2.400 |
Rmerge | 0.126 | 0.056 | 0.629 |
Rmeas | 0.162 | 0.063 | 0.837 |
Rpim | 0.075 | 0.029 | 0.398 |
Number of reflections | 50511 | 1662 | 7245 |
<I/σ(I)> | 6.6 | 1.8 | |
Completeness [%] | 99.2 | 99.7 | 98.1 |
Redundancy | 4.6 | 4.7 | 4.3 |
CC(1/2) | 0.994 | 0.995 | 0.791 |
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 and 0.1 M MES, pH 5.5 |