7A31

Crystal structure of the c-Src SH3 domain mutant S94A-T98D-V111L-N113S-T114S at pH 4.5

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	2017-07-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9793
Spacegroup name	P 1 21 1
Unit cell lengths	23.272, 63.939, 30.232
Unit cell angles	90.00, 96.76, 90.00

Refinement procedure

Resolution	19.450 - 0.940
R-factor	0.1563
Rwork	0.156
R-free	0.16650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jz4
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.18.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.450	19.450	0.960
High resolution limit [Å]	0.940	5.150	0.940
Rmerge	0.041	0.027	0.596
Rmeas	0.049	0.032	0.769
Rpim	0.027	0.017	0.478
Total number of observations		1208	3688
Number of reflections	94563	357	1797
<I/σ(I)>	12.4	38.4	1.5
Completeness [%]	92.4	98.2	63.6
Redundancy	3.1	3.4	2.1
CC(1/2)	0.999	0.998	0.592

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	298	1.0 M ammomium sulfate, 0.1M sodium acetate