7PW2

Crystal structure of the Abl SH3 domain V73E-A74S-S75R-G76T-D77E mutant

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	2017-12-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97924
Spacegroup name	P 41
Unit cell lengths	42.580, 42.580, 30.407
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.440 - 1.100
R-factor	0.1841
Rwork	0.183
R-free	0.20140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3eg3
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.19.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	17.440	17.440	1.120
High resolution limit [Å]	1.100	6.030	1.100
Rmerge	0.027	0.031	0.455
Rmeas	0.035	0.041	0.600
Rpim	0.022	0.027	0.385
Total number of observations	43012	240	2134
Number of reflections	21193	113	1083
<I/σ(I)>	9.9	18.9	1.6
Completeness [%]	95.3	80.2	97
Redundancy	2	2.1	2
CC(1/2)	0.998	0.992	0.683

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	2.0 M ammonium sulfate, 0.1M HEPES