6XX5

Crystal structure of the c-Src SH3 domain H122R-Q128K 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	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-28
Detector	ADSC QUANTUM 210
Wavelength(s)	0.976250
Spacegroup name	P 31 2 1
Unit cell lengths	36.093, 36.093, 81.272
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	18.046 - 1.300
R-factor	0.1753
Rwork	0.174
R-free	0.19370
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 (1.13)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	18.050	18.050	1.320
High resolution limit [Å]	1.300	7.120	1.300
Rmerge	0.050	0.033	0.527
Rmeas	0.052	0.035	0.654
Rpim	0.012	0.010	0.382
Total number of observations		1133	2017
Number of reflections	28997	98	748
<I/σ(I)>	27.1	67.4	2
Completeness [%]	99.6	77.3	99.2
Redundancy	12.1	11.6	2.7
CC(1/2)	1.000	0.999	0.746

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	1.8 M ammonium sulfate, 0.1 HEPES, 5 mM nickel chloride, 10% glycerol, 10mM methyl beta-cyclodextrin