3SA0

Complex of ERK2 with norathyriol

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	2009-12-21
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	48.687, 69.411, 59.721
Unit cell angles	90.00, 108.99, 90.00

Refinement procedure

Resolution	29.568 - 1.595
R-factor	0.1656
Rwork	0.164
R-free	0.19970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tvo
RMSD bond length	0.014
RMSD bond angle	1.459
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.7.1_743))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.660
High resolution limit [Å]	1.595	1.595
Rmerge	0.101	0.802
Number of reflections	49914
<I/σ(I)>	17.4	3.2
Completeness [%]	99.9	100
Redundancy	15.3	13.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	Precipitant: 1.1 M - 1.3 M ammonium sulfate, 2% PEG 500 MME, 0.1 M Hepes, pH 7.5. The protein was in 80-120 mM Nacl, Tris 15 mM, pH 8.0, 10-20 mM b-ME Protein was mixed with precipitant at 1:1 ratio, VAPOR DIFFUSION, SITTING DROP, temperature 290K
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	Precipitant: 1.1 M - 1.3 M ammonium sulfate, 2% PEG 500 MME, 0.1 M Hepes, pH 7.5. The protein was in 80-120 mM Nacl, Tris 15 mM, pH 8.0, 10-20 mM b-ME Protein was mixed with precipitant at 1:1 ratio, VAPOR DIFFUSION, SITTING DROP, temperature 290K