5CDW

Crystal Structure Analysis of a mutant Grb2 SH2 domain (W121G) with a pYVNV peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-04-07
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.918
Spacegroup name	P 1 21 1
Unit cell lengths	82.650, 72.140, 172.140
Unit cell angles	90.00, 93.31, 90.00

Refinement procedure

Resolution	41.256 - 2.602
R-factor	0.2388
Rwork	0.236
R-free	0.29420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jyr
RMSD bond length	0.002
RMSD bond angle	0.592
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.256		2.730
High resolution limit [Å]	2.602	11.920	2.602
Rmerge	0.100	0.036
Rmeas	0.136	0.050
Total number of observations	96102
Number of reflections	61923	1172
<I/σ(I)>	12.09	16.04
Completeness [%]	99.0	93.4
Redundancy	3.72

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	0.335M Potassium thiocyanate, 31% (w/v) PEG 8000