8BZP
JNK3 (Mitogen-activated protein kinase 10) in Complex with Compound 23 bearing a C(sp3)F2Br moiety
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 | 2022-06-29 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9188 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 109.797, 155.376, 43.960 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.840 - 1.860 |
R-factor | 0.19 |
Rwork | 0.189 |
R-free | 0.21620 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4x21 |
RMSD bond length | 0.008 |
RMSD bond angle | 0.936 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.970 |
High resolution limit [Å] | 1.860 | 1.860 |
Rmeas | 0.114 | 2.500 |
Number of reflections | 63868 | 10233 |
<I/σ(I)> | 13.95 | 1.05 |
Completeness [%] | 99.4 | 99.9 |
Redundancy | 13.4 | 13.6 |
CC(1/2) | 0.990 | 0.540 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 291 | Protein was concentrated to 7-9 mg/ml and incubated with (final conc.): 1mM AMP-PCP, 0.4 mM Zwittergent and 10% EG. Protein was mixed 2+2 ul with mother liquor containing: 100 mM BisTris pH=6, PEG3350 27% and NaCl 200 mM |