4XOY

Crystal structure of ERK2 in complex with an inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	298
Detector technology	CCD
Collection date	2014-07-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97922
Spacegroup name	P 1 21 1
Unit cell lengths	49.178, 71.417, 61.263
Unit cell angles	90.00, 109.51, 90.00

Refinement procedure

Resolution	29.287 - 2.100
R-factor	0.1825
Rwork	0.179
R-free	0.21850
Structure solution method	MIR
Starting model (for MR)	Isomorphous replacement with a simple Rigid Body with Refmac5 using another structure of the same proteine (3QYW)
RMSD bond length	0.008
RMSD bond angle	1.124
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.305	2.150
High resolution limit [Å]	2.100	2.100
Rmerge		0.514
Number of reflections	28103
<I/σ(I)>	6	1.95
Completeness [%]	89.8	67.8
Redundancy	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	26% PEG MME 2000, 0.1M MES pH 6.5, 0.1M ammonium sulfate, 0.02M beta-mercaptoethanol