6XX3

Crystal structure of the c-Src SH3 domain H122R-Q128E mutant in complex with Cu(II) at pH 6.5 co-crystallized with methyl beta-cyclodextrin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-07-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97949
Spacegroup name	P 31 2 1
Unit cell lengths	35.566, 35.566, 81.076
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	17.783 - 1.360
R-factor	0.1805
Rwork	0.179
R-free	0.20420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jz4
Data reduction software	XDS
Data scaling software	Aimless (0.6.3)
Phasing software	PHASER
Refinement software	PHENIX (1.17.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	17.783	17.780	1.380
High resolution limit [Å]	1.360	7.450	1.360
Rmerge	0.047	0.068	0.867
Rmeas	0.050	0.074	0.914
Rpim	0.016	0.027	0.286
Total number of observations		727	6470
Number of reflections	24540	101	645
<I/σ(I)>	25.9	49.9	2.6
Completeness [%]	99.9	93.4	100
Redundancy	10	7.2	10
CC(1/2)	0.998	0.994	0.883

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	2.5 M ammonium sulfate, 0.1 sodium cacodilate, 5 mM copper chloride, 10mM methyl beta-cyclodextrin