7S46

PAK4cat (D440N/S474E) in complex with Integrin beta5 760-770 peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 41 21 2
Unit cell lengths	61.821, 61.821, 178.829
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.010 - 2.100
R-factor	0.1822
Rwork	0.180
R-free	0.21970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4fif
RMSD bond length	0.015
RMSD bond angle	1.832
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0151)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.010	50.000	2.180
High resolution limit [Å]	2.100	4.520	2.100
Rmerge	0.132	0.053	1.343
Rmeas	0.138	0.056	1.421
Rpim	0.040	0.017	0.457
Number of reflections	21249	2341	2063
<I/σ(I)>	5.1
Completeness [%]	99.9	99.7	100
Redundancy	11.4	10.5	9.3
CC(1/2)		0.999	0.447

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M Tris-HCl (pH 8.5) and 0.5 M tri-sodium citrate