4RTZ

Crystal structure of the c-Src-SH3 domain in complex with the high affinity peptide VSL12

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)	0.979491
Spacegroup name	P 21 21 21
Unit cell lengths	32.904, 41.046, 44.066
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.035 - 0.979
R-factor	0.1435
Rwork	0.143
R-free	0.15840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jz4
RMSD bond length	0.009
RMSD bond angle	1.381
Data reduction software	MOSFLM
Data scaling software	Aimless (0.1.30)
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.050	41.050	1.000
High resolution limit [Å]	0.980	5.270	0.980
Rmerge	0.047	0.037	0.836
Total number of observations		729	4416
Number of reflections	34334
<I/σ(I)>	12.5	29.9	1.4
Completeness [%]	98.1	97.7	89.6
Redundancy	3.1	2.7	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	1.7 M Ammonium sulphate, 0.1 M Hepes, 5 mM NiCl2 and 10% Glycerol, pH 7.5, vapor diffusion, hanging drop, temperature 298K