8QRA

Crystal structure of ERK2 in complex with a covalently bound macrocyclic ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2012-12-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979288
Spacegroup name	P 1 21 1
Unit cell lengths	48.650, 69.840, 59.770
Unit cell angles	90.00, 109.38, 90.00

Refinement procedure

Resolution	28.630 - 1.550
R-factor	0.1443
Rwork	0.142
R-free	0.18190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qyz
RMSD bond length	0.011
RMSD bond angle	1.185
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.690	1.580
High resolution limit [Å]	1.550	1.550
Rmerge	0.088	0.801
Rmeas	0.104	0.943
Rpim	0.055	0.493
Total number of observations	186447	9022
Number of reflections	53250	2603
<I/σ(I)>	8.2	2
Completeness [%]	97.5
Redundancy	3.5	3.5
CC(1/2)	0.994	0.711

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	PEG MME 2000, 0.1M MES pH 6.5, 0.1M ammonium sulfate, 0.02M beta-mercaptoethanol