5V62

Phospho-ERK2 bound to bivalent inhibitor SBP3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-07-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97852
Spacegroup name	P 21 21 21
Unit cell lengths	42.327, 77.888, 152.938
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.790 - 1.900
R-factor	0.1725
Rwork	0.171
R-free	0.20330
RMSD bond length	0.014
RMSD bond angle	1.698
Data reduction software	XDS
Data scaling software	Aimless (0.3.8)
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.790	19.790	1.940
High resolution limit [Å]	1.900	8.910	1.900
Rmerge	0.051	0.017	1.112
Rmeas	0.056	0.019	1.204
Rpim	0.022	0.008	0.458
Total number of observations	266416
Number of reflections	40711
<I/σ(I)>	21.4
Completeness [%]	99.8	90.8	99.8
Redundancy	6.5	5.6	6.8
CC(1/2)	0.999	1.000	0.665

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	0.1 M Tris-Bicine pH 8.5, 0.02 M each of 1,6-Hexanediol, 1-Butanol, 1,2-Propanediol, 2-Propanol, 1,4-Butanediol, 1,3-Propanediol, 20% v/v PEG550MME, 10% w/v PEG20,000