8BA4
Crystal structure of JAK2 JH2-V617F in complex with Bemcentinib
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 | 2020-11-24 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.97625 |
Spacegroup name | P 1 |
Unit cell lengths | 55.574, 57.092, 60.706 |
Unit cell angles | 90.06, 116.01, 115.64 |
Refinement procedure
Resolution | 50.020 - 2.100 |
R-factor | 0.2186 |
Rwork | 0.216 |
R-free | 0.27430 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4fvr |
RMSD bond length | 0.003 |
RMSD bond angle | 0.599 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 53.021 | 2.230 |
High resolution limit [Å] | 2.100 | 2.100 |
Number of reflections | 65757 | 10618 |
<I/σ(I)> | 6.62 | 1.13 |
Completeness [%] | 95.3 | 95.2 |
Redundancy | 1.8 | 1.9 |
CC(1/2) | 0.995 | 0.461 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 277 | 0.1M Tris pH 8, 20% PEG4000, 0.2M Na-acetate |