3C9W

Crystal Structure of ERK-2 with hypothemycin covalently bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	45.815, 117.298, 65.871
Unit cell angles	90.00, 89.82, 90.00

Refinement procedure

Resolution	43.800 - 2.500
R-factor	0.201
Rwork	0.197
R-free	0.27400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ERK
RMSD bond length	0.010
RMSD bond angle	1.305
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.072	0.588
Number of reflections	23791
<I/σ(I)>	9.7	1.7
Completeness [%]	98.3	94
Redundancy	2.6	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.1M Tris pH 8.5, 20% PEG 4000, VAPOR DIFFUSION, SITTING DROP, temperature 293K
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.1M Tris pH 8.5, 20% PEG 4000, VAPOR DIFFUSION, SITTING DROP, temperature 293K