2HUW

X-ray crystal structure of the Grb2 SH2 domain complexed to a constrained and cyclopropane-derived ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2002-01-01
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	31.824, 85.490, 41.436
Unit cell angles	90.00, 92.60, 90.00

Refinement procedure

Resolution	20.000 - 1.900
R-factor	0.227
Rwork	0.195
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.386
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CCP4
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.970
High resolution limit [Å]	1.900	4.080	1.900
Rmerge	0.060	0.048	0.270
Number of reflections	16569
<I/σ(I)>	24.4
Completeness [%]	94.7	87.7	95.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	Ligand (cpYVN) was added to a 1.5 molar excess to a solution of 50 mg/ml Grb2-SH2 in 50 mM sodium cacodylate at PH 6.0. This solution was mixed with an equal volume of 4% (v/v) PEG 400, 2.0 M (NH4)2PO4., VAPOR DIFFUSION, HANGING DROP, temperature 293K