3C7I

X-RAY crystal structure of the complex between the grb2-sh2 domain and a flexible ligand, FPTVN.

Replaces:  2HUY

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2005-01-01
Detector	RIGAKU RAXIS IV
Spacegroup name	P 43 21 2
Unit cell lengths	42.053, 42.053, 109.426
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	14.700 - 1.700
R-factor	0.207
Rwork	0.207
R-free	0.23400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.310
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CCP4
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.760
High resolution limit [Å]	1.700	1.700
Rmerge	0.054	0.174
Number of reflections	11224
<I/σ(I)>	23.3
Completeness [%]	97.2	79.7
Redundancy	5.2	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	293	LIGAND (FPTVN) was added in a 1.5 molar excess to 15 MG/ML GRB2-SH2 in pure water. This solution was mixed with an equal volume of 4.0 m sodium formate., pH 5.00, VAPOR DIFFUSION, HANGING DROP, temperature 293KK