4OMO

Crystal structure of the c-Src tyrosine kinase SH3 domain mutant Q128E

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	2013-07-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.033198
Spacegroup name	P 21 21 21
Unit cell lengths	43.711, 45.464, 57.807
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.109 - 1.040
R-factor	0.1489
Rwork	0.148
R-free	0.16760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jz4
RMSD bond length	0.013
RMSD bond angle	1.411
Data reduction software	XDS
Data scaling software	Aimless (0.1.30)
Phasing software	PHASER
Refinement software	PHENIX (1.8.3_1479)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.460	45.460	1.050
High resolution limit [Å]	1.040	5.480	1.040
Rmerge	0.069	0.063	0.773
Total number of observations		4429	25814
Number of reflections	53404
<I/σ(I)>	20.3	39.3	3.4
Completeness [%]	99.2	99.6	84.5
Redundancy	12.1	9.6	10.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.1M Hepes, 2M ammonium sulphate, 5mM NiCl2, 5mM MBCD, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K