4N0S

Complex of ERK2 with caffeic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2012-05-31
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	48.748, 69.932, 59.989
Unit cell angles	90.00, 109.16, 90.00

Refinement procedure

Resolution	36.862 - 1.799
R-factor	0.1561
Rwork	0.154
R-free	0.18900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sa0
RMSD bond length	0.005
RMSD bond angle	0.969
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.860
High resolution limit [Å]	1.799	1.799
Rmerge	0.047	0.174
Number of reflections	34906
<I/σ(I)>	34.3	6.1
Completeness [%]	98.9	89.5
Redundancy	3.6	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	1.1 M - 1.4 M ammonium sulfate, 2% PEG 500 MME, 0.1 M HEPES-NaOH, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	1.1 M - 1.4 M ammonium sulfate, 2% PEG 500 MME, 0.1 M HEPES-NaOH, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K