4XOZ

Crystal structure of ERK2 in complex with an inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-04-23
Detector	ADSC QUANTUM 4
Wavelength(s)	0.933000
Spacegroup name	P 1 21 1
Unit cell lengths	49.170, 71.550, 60.890
Unit cell angles	90.00, 108.60, 90.00

Refinement procedure

Resolution	28.949 - 1.950
R-factor	0.1474
Rwork	0.145
R-free	0.18830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qyw
RMSD bond length	0.012
RMSD bond angle	1.424
Data scaling software	SCALA
Phasing software	REFMAC
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.025	31.654	2.060
High resolution limit [Å]	1.950	6.170	1.950
Rmerge	0.023	0.015	0.209
Rmeas	0.038
Rpim	0.023	0.013	0.201
Total number of observations	69568	2139	7519
Number of reflections	27177
<I/σ(I)>	13.5	34.2	2.3
Completeness [%]	93.1	90.7	75.2
Redundancy	2.6	2.5	2.4

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