6ZR5

Crystal structure of JNK1 in complex with ATF2(19-58)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-15
Detector	DECTRIS PILATUS3 100K-M
Wavelength(s)	0.976
Spacegroup name	P 1 21 1
Unit cell lengths	57.225, 110.400, 77.634
Unit cell angles	90.00, 94.39, 90.00

Refinement procedure

Resolution	44.943 - 2.699
R-factor	0.1856
Rwork	0.182
R-free	0.25620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xs0 1bhi
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.943	44.940	2.830
High resolution limit [Å]	2.699	8.950	2.699
Rmerge	0.062	0.039	0.430
Rmeas	0.082	0.052	0.573
Rpim	0.054	0.033	0.376
Number of reflections	23961	598	3051
<I/σ(I)>	10.3	25.3	2.4
Completeness [%]	91.4	83.7	87.2
Redundancy	3.3	3.6	3.2
CC(1/2)	0.996	0.994	0.868

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.8	277	10% PEG 20000, 20% PEG MME550, 0.03M MgCl2, 0.03M CaCl2, 0.1 M bicine/Trizma base, pH 8.8