8U8K

Co-crystal structure of phosphorylated ERK2 in complex with ERK1/2 inhibitor #8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-04-30
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	41.980, 77.280, 151.540
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.300 - 2.100
R-factor	0.176
Rwork	0.174
R-free	0.21290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.815
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.210
High resolution limit [Å]	2.100	2.100
Rpim	0.060	0.132
Number of reflections	29540	4253
<I/σ(I)>	8.17	2.3
Completeness [%]	99.6	100
Redundancy	6.5	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.8	293	32% PEG 3350, 0.1M Tris pH 8.8