4RTV

Crystal structure of the Src tyrosine kinase SH3 domain S94A/Q128R mutant in complex with the high affinity synthetic 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	2011-01-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979491
Spacegroup name	P 31 2 1
Unit cell lengths	31.559, 31.559, 106.715
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	27.331 - 1.370
R-factor	0.1511
Rwork	0.150
R-free	0.17830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jz4
RMSD bond length	0.008
RMSD bond angle	1.207
Data reduction software	MOSFLM
Data scaling software	Aimless (0.2.17)
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.570	35.570	1.390
High resolution limit [Å]	1.370	7.250	1.370
Rmerge	0.047	0.036	0.424
Total number of observations		785	5452
Number of reflections	13685
<I/σ(I)>	26.1	47.4	5.3
Completeness [%]	99.7	98.4	94.9
Redundancy	9	6.1	8.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	298	0.1M sodium acetate, 1.5M ammonium sulphate, 5% PEG 300, 10% Glycerol, pH 5.0, vapor diffusion, hanging drop, temperature 298K