7A33

Crystal structure of the c-Src SH3 domain mutant S94A-T98D-V111L-N113S-T114S at pH 3.0

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	2018-05-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9790
Spacegroup name	P 1 21 1
Unit cell lengths	23.203, 63.262, 30.073
Unit cell angles	90.00, 95.65, 90.00

Refinement procedure

Resolution	19.220 - 0.960
R-factor	0.1194
Rwork	0.119
R-free	0.13410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jz4
Data reduction software	XDS
Data scaling software	Aimless (0.6.3)
Phasing software	PHASER
Refinement software	PHENIX (1.18.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.220	19.220	0.970
High resolution limit [Å]	0.960	5.240	0.960
Rmerge	0.044	0.028	0.416
Rmeas	0.053	0.034	0.529
Rpim	0.029	0.018	0.323
Total number of observations		1065	4972
Number of reflections	91360	327	2144
<I/σ(I)>	15.8	35.9	2.9
Completeness [%]	94.7	95.7	81
Redundancy	3.2	3.3	2.3
CC(1/2)	0.998	0.999	0.667

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	3	298	5 mM beta-cyclodextrin, 1.5 M ammomium sulfate, 0.1M sodium citrate