7CP3

Crystal Structure of PAK4 in complex with inhibitor 47

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2019-06-22
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97911
Spacegroup name	P 41 21 2
Unit cell lengths	64.253, 64.253, 185.074
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.500 - 2.900
R-factor	0.2455
Rwork	0.244
R-free	0.26670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2j0i
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.14_3247)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.950
High resolution limit [Å]	2.899	7.860	2.900
Rmerge	0.148	0.065	1.225
Rmeas	0.157	0.070	1.290
Rpim	0.051	0.024	0.399
Number of reflections	9172	529	436
<I/σ(I)>	7.7
Completeness [%]	99.2	95	100
Redundancy	9.3	7.3	10
CC(1/2)		0.997	0.844

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	291	0.1M Tris pH 8.5, 25% PEG 3350