2H5K

Crystal Structure of Complex Between the Domain-Swapped Dimeric Grb2 SH2 Domain and Shc-Derived Ligand, Ac-NH-pTyr-Val-Asn-NH2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2004-01-01
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 62 2 2
Unit cell lengths	94.859, 94.859, 139.236
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 3.250
Rwork	0.247
R-free	0.29970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.481
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	3.370
High resolution limit [Å]	3.250	3.250
Rmerge	0.156	0.409
Number of reflections	6291
<I/σ(I)>	8.5
Completeness [%]	99.0	98.9
Redundancy	6.9	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	Protein-ligand solution in 25 mM sodium cacodylate, pH 6.0 mixed with equal volume of 0.1 M sodium cacodylate, 0.1 M calcium acetate, 18% PEG 8000, pH 6.0., VAPOR DIFFUSION, HANGING DROP, temperature 277K