4HVU

Crystal structure of the T98D c-Src-SH3 domain mutant in complex with the high affinity peptide APP12

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	2012-07-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97951
Spacegroup name	P 31 2 1
Unit cell lengths	31.503, 31.503, 106.710
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.074 - 0.980
R-factor	0.1456
Rwork	0.145
R-free	0.16000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fj5
RMSD bond length	0.011
RMSD bond angle	1.551
Data reduction software	XDS
Data scaling software	Aimless (0.1.27)
Phasing software	PHASER
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.570	19.070	1.000
High resolution limit [Å]	0.980	5.370	0.980
Rmerge	0.037	0.048	0.169
Total number of observations		735	2555
Number of reflections	35524
<I/σ(I)>	29.5	36.8	3.9
Completeness [%]	97.9	85.8	82.8
Redundancy	4.8	3.1	1.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	298	1.7 M Ammonium sulphate, 10% PEG 300, 10% glycerol and 0.1 M sodium acetate, pH 5, vapor diffusion, hanging drop, temperature 298K