6FI6

Crystal structure of ERK2 in complex with an adenosine derivative

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-19
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.967700
Spacegroup name	P 1 21 1
Unit cell lengths	48.710, 70.540, 59.740
Unit cell angles	90.00, 108.86, 90.00

Refinement procedure

Resolution	36.850 - 1.650
R-factor	0.1543
Rwork	0.152
R-free	0.19560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qyz
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.850	36.850	1.690
High resolution limit [Å]	1.650	7.380	1.650
Rmerge	0.060	0.045	0.625
Rmeas	0.067	0.051	0.697
Total number of observations	216735
Number of reflections	43937	528	3252
<I/σ(I)>	12.81	28.23	2.32
Completeness [%]	95.3	96.4	95.1
Redundancy	4.933	4.551	5.057
CC(1/2)	0.998	0.995	0.805

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	PEG MME 2000, 0.1M MES pH 6.5, 0.1M ammonium sulfate, 0.02M beta-mercaptoethanol, 0.002M magnesium sulfate