7PVX

Crystal structure of the c-Src SH3 domain mutant E93V-S94A-R95S-T96G-N112G-N113Y-T114N-E115H in complex with the synthetic peptide VSL12

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.77490
Spacegroup name	P 1 21 1
Unit cell lengths	28.991, 59.658, 37.349
Unit cell angles	90.00, 98.62, 90.00

Refinement procedure

Resolution	24.490 - 1.430
R-factor	0.1756
Rwork	0.174
R-free	0.21040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rtz
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	PHENIX (1.19.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.400	31.400	1.460
High resolution limit [Å]	1.430	7.850	1.430
Rmerge	0.046	0.035	0.429
Rmeas	0.055	0.043	0.515
Rpim	0.031	0.024	0.281
Total number of observations	72066	398	3729
Number of reflections	22814	143	1144
<I/σ(I)>	11.6	29	2.2
Completeness [%]	98.8	92.7	99.9
Redundancy	3.2	2.8	3.3
CC(1/2)	0.997	0.996	0.903

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	298	2.0 M ammonium sulfate, 40 mM LiCl, 5% PEG 300, 10% glicerol, 0.1M MES