6XX2

Crystal structure of the c-Src SH3 domain H122R-Q128K mutant in complex with Cu(II) at pH 7.5 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	35.606, 35.606, 81.228
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.830 - 1.250
R-factor	0.1799
Rwork	0.178
R-free	0.20670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jz4
Data reduction software	XDS
Data scaling software	Aimless (0.2.8)
Phasing software	PHASER
Refinement software	PHENIX (1.17.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	81.230	81.230	1.270
High resolution limit [Å]	1.250	6.850	1.250
Rmerge	0.045	0.061	0.610
Rmeas	0.048	0.067	0.652
Rpim	0.016	0.028	0.229
Total number of observations		826	6905
Number of reflections	31902	136	863
<I/σ(I)>	28.9	47.7	3.4
Completeness [%]	100.0	97.5	100
Redundancy	9.2	6.1	8
CC(1/2)	0.999	0.992	0.934

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	1.9 M ammonium sulfate, 0.1 HEPES, 5 mM copper chloride, 5 mM methyl beta-cyclodextrin