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