6TCA

Phosphorylated p38 and MAPKAPK2 complex with inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97626
Spacegroup name	C 1 2 1
Unit cell lengths	279.346, 69.286, 221.107
Unit cell angles	90.00, 123.85, 90.00

Refinement procedure

Resolution	69.556 - 3.700
R-factor	0.2538
Rwork	0.251
R-free	0.29720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2YO8 2oza
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.560	69.560	3.860
High resolution limit [Å]	3.700	12.820	3.700
Rmerge	0.135	0.038	0.843
Rmeas	0.158	0.045	0.977
Rpim	0.080	0.024	0.487
Total number of observations	144336	3228	18144
Number of reflections	37890	988	4606
<I/σ(I)>	6.4	21.8	1.5
Completeness [%]	99.4	98.1	99.6
Redundancy	3.8	3.3	3.9
CC(1/2)	0.997	0.996	0.841

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.3	295	100mM HEPES pH 7.3, 3.5% PEG 8000, 1% MPD, 1% DMSO. 1.0 M(NH4)2SO4 in the reservoir