7A35

Crystal structure of the c-Src SH3 domain mutant V111L-N113S-T114S at pH 7.0

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9660
Spacegroup name	P 1 21 1
Unit cell lengths	28.540, 40.470, 43.210
Unit cell angles	90.00, 104.05, 90.00

Refinement procedure

Resolution	27.690 - 1.314
R-factor	0.1567
Rwork	0.154
R-free	0.20260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jz4
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.690	27.686	1.337
High resolution limit [Å]	1.310	3.565	1.314
Rmerge	0.056	0.028	0.521
Rmeas	0.068	0.034	0.642
Rpim	0.039	0.018	0.368
Total number of observations		3306	2943
Number of reflections	19183	1056	1053
<I/σ(I)>	11.1	30.6	2.3
Completeness [%]	83.8	89.3	93.3
Redundancy	2.9	3.1	2.8
CC(1/2)	0.996	0.998	0.777

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	298	5% PEG300, 2M ammomium sulfate, 0.1M sodium acetate