7CP4

Crystal Structure of PAK4 in complex with inhibitor 55

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	CCD
Collection date	2019-12-29
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97930
Spacegroup name	P 21 21 2
Unit cell lengths	63.917, 80.364, 54.611
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.520 - 2.500
R-factor	0.1989
Rwork	0.196
R-free	0.25170
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	2.540
High resolution limit [Å]	2.466	6.780	2.500
Rmerge	0.155	0.081	0.455
Rmeas	0.172	0.093	0.502
Rpim	0.073	0.045	0.208
Number of reflections	10540	589	498
<I/σ(I)>	7
Completeness [%]	99.5	97.2	100
Redundancy	5.7	4.4	5.9
CC(1/2)		0.993	0.854

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		291	0.2M Ammonium sulfate, 0.1M Bis-tris 5.5, 25% PEG 3350, 0.1M Guanidine hydrochloride