6DMG

A multiconformer ligand model of EK6 bound to ERK2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-06-29
Detector	RIGAKU RAXIS IIC
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	48.780, 70.700, 60.860
Unit cell angles	90.00, 110.11, 90.00

Refinement procedure

Resolution	30.928 - 2.200
R-factor	0.1889
Rwork	0.186
R-free	0.23610
RMSD bond length	0.002
RMSD bond angle	0.505
Data reduction software	MOSFLM
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.11_2558)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	120.000	2.260
High resolution limit [Å]	2.200	2.200
Number of reflections	19388
<I/σ(I)>	17
Completeness [%]	97.8
Redundancy	1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	298	100 mM MES buffer, pH 6.5, 26-28% PEG-MME 2000, 200 mM ammonium sulfate and 20 mM 2-mercaptoethanol, vapor diffusion, temperature 298K