5AX3

Crystal structure of ERK2 complexed with allosteric and ATP-competitive inhibitors.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	CCD
Collection date	2013-12-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	43.835, 66.465, 116.871
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.886 - 2.984
R-factor	0.2387
Rwork	0.236
R-free	0.28460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fys
RMSD bond length	0.003
RMSD bond angle	0.753
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.890	3.160
High resolution limit [Å]	2.980	2.980
Rmerge	0.080	0.693
Number of reflections	13356
<I/σ(I)>	14.7	2.25
Completeness [%]	99.5	97.9
Redundancy	3.9	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	277	PEG3350, Sodium chloride