4QTE

Structure of ERK2 in complex with VTX-11e, 4-{2-[(2-CHLORO-4-FLUOROPHENYL)AMINO]-5-METHYLPYRIMIDIN-4-YL}-N-[(1S)-1-(3-CHLOROPHENYL)-2-HYDROXYETHYL]-1H-PYRROLE-2-CARBOXAMIDE

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	2014-04-14
Detector	PSI PILATUS 6M
Wavelength(s)	0.97949
Spacegroup name	P 32 2 1
Unit cell lengths	96.729, 96.729, 95.382
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	83.770 - 1.500
R-factor	0.14667
Rwork	0.146
R-free	0.16709
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ERK
RMSD bond length	0.016
RMSD bond angle	1.617
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	21.570	1.580
High resolution limit [Å]	1.500	1.500
Rmerge	0.064	0.652
Number of reflections	81001
<I/σ(I)>	15.3	3
Completeness [%]	98.2	96.9
Redundancy	7.1	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	277.15	25% PEG smears (PEG2000, PEG3350, PEG4000 and PEG5000MME), 0.1 M cacodylate pH 5.5 and 0.2 M ammonium sulphate, VAPOR DIFFUSION, SITTING DROP, temperature 277.15K