4RTW

Crystal structure of the c-Src-SH3 domain E93V/Q128R mutant in complex with the high affinity peptide APP12

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	2012-11-04
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9334
Spacegroup name	P 31
Unit cell lengths	36.940, 36.940, 83.420
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	18.470 - 1.240
R-factor	0.1333
Rwork	0.132
R-free	0.15810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jz4
RMSD bond length	0.008
RMSD bond angle	1.285
Data reduction software	XDS
Data scaling software	Aimless (0.3.6)
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	18.470	18.470	1.260
High resolution limit [Å]	1.240	6.560	1.240
Rmerge	0.028	0.037	0.150
Total number of observations		395	3763
Number of reflections	35662
<I/σ(I)>	26.2	107.1	5
Completeness [%]	98.8	71.3	96.2
Redundancy	2.4	2.2	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	298	1.8 M Ammonium sulphate, 0.1 M sodium acetate and 10% Glycerol, pH 5.0, vapor diffusion, hanging drop, temperature 298K