6XX4

Crystal structure of the c-Src SH3 domain H122R-Q128E mutant in complex with Ni(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	2013-03-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979464
Spacegroup name	P 31 2 1
Unit cell lengths	35.571, 35.571, 81.128
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.799 - 1.050
R-factor	0.1668
Rwork	0.166
R-free	0.18430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jz4
Data reduction software	XDS
Data scaling software	Aimless (0.1.30)
Phasing software	PHASER
Refinement software	PHENIX (1.17.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.810	30.810	1.070
High resolution limit [Å]	1.050	5.650	1.050
Rmerge	0.036	0.038	0.487
Rmeas	0.039	0.044	0.535
Rpim	0.016	0.020	0.219
Total number of observations		988	8428
Number of reflections	53538	209	1454
<I/σ(I)>	25.5	51.1	3.6
Completeness [%]	99.9	93.9	99.9
Redundancy	6.2	4.7	5.8
CC(1/2)	0.999	0.995	0.941

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	1.4 M ammonium sulfate, 0.1 HEPES, 5 mM nickel chloride, 10% glycerol, 10mM methyl beta-cyclodextrin