5OAV

High resolution crystal structure of the c-Src-SH3 domain mutant E93V in complex with the high affinity synthetic peptide APP12: monoclinic crystal

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	2016-10-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97948
Spacegroup name	C 1 2 1
Unit cell lengths	83.804, 31.801, 61.634
Unit cell angles	90.00, 127.83, 90.00

Refinement procedure

Resolution	19.798 - 0.950
R-factor	0.1416
Rwork	0.141
R-free	0.15950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rtw
RMSD bond length	0.006
RMSD bond angle	0.958
Data reduction software	XDS
Data scaling software	Aimless (0.5.28)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.800	19.800	0.970
High resolution limit [Å]	0.950	5.200	0.950
Rmerge	0.069	0.065	0.425
Rmeas	0.072	0.069	0.506
Rpim	0.021	0.020	0.268
Total number of observations	905208
Number of reflections	77638
<I/σ(I)>	17.6
Completeness [%]	95.7	97.5	57.7
Redundancy	11.7	12.4	3.3
CC(1/2)	0.998	0.998	0.819

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	298	1.6 M Ammonium sulphate, 0.1 M sodium acetate, 5 mM lithium chloride and 10% Glycerol