6SFO

MAPK14 with bound inhibitor SR-318

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	65.516, 75.051, 77.486
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.400 - 1.750
R-factor	0.1931
Rwork	0.191
R-free	0.23620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lar
RMSD bond length	0.011
RMSD bond angle	1.530
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.400	49.360	1.780
High resolution limit [Å]	1.750	9.090	1.750
Rmerge	0.067	0.029	1.814
Rmeas	0.069	0.030	1.962
Rpim	0.019	0.009	0.534
Number of reflections	39011	339	2090
<I/σ(I)>	17.8
Completeness [%]	99.5	99.4	99.3
Redundancy	12.8	11.2	13.2
CC(1/2)	0.999	1.000	0.683

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	278	5% HMW PEG smears, 0.1M MES