8G8X
X-ray co-crystal structure of compound 27 in with complex JAK2
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-12-11 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.9763 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 36.650, 172.560, 52.480 |
Unit cell angles | 90.00, 110.60, 90.00 |
Refinement procedure
Resolution | 42.730 - 1.970 |
R-factor | 0.19655 |
Rwork | 0.195 |
R-free | 0.23569 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3iok |
RMSD bond length | 0.013 |
RMSD bond angle | 1.876 |
Data reduction software | xia2 |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | REFMAC (5) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 43.140 | 2.020 |
High resolution limit [Å] | 1.970 | 1.970 |
Rmerge | 0.122 | 1.167 |
Rpim | 0.049 | 0.465 |
Number of reflections | 42978 | 3082 |
<I/σ(I)> | 12.2 | 1.7 |
Completeness [%] | 100.0 | |
Redundancy | 7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | PEG 3350, ammonium acetate, HEPES |