6SLG

HUMAN ERK2 WITH ERK1/2 INHIBITOR, AZD0364.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-12-05
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97949
Spacegroup name	P 1 21 1
Unit cell lengths	48.720, 70.510, 60.420
Unit cell angles	90.00, 109.91, 90.00

Refinement procedure

Resolution	26.350 - 1.330
R-factor	0.207
Rwork	0.206
R-free	0.22800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.040
Data reduction software	XDS
Data scaling software	Aimless (0.5.21)
Phasing software	AMoRE
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	70.510	70.510	1.350
High resolution limit [Å]	1.280	4.060	1.280
Rmerge	0.028	0.023	0.707
Rmeas	0.031	0.026	0.969
Rpim	0.014	0.012	0.658
Total number of observations	308365	15775	2169
Number of reflections	71741	3160	1546
<I/σ(I)>	24.5	65.2	0.9
Completeness [%]	73.6	99.6	11
Redundancy	4.3	5	1.4
CC(1/2)	0.999	0.999	0.545

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	PegMME2K HEPES pH 7.6 ammonium sulfate