5XVG

Crystal Structure of PAK4 in complex with inhibitor CZH226

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-12-31
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.2818
Spacegroup name	P 21 21 21
Unit cell lengths	42.169, 64.914, 99.279
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.432 - 2.100
R-factor	0.1843
Rwork	0.181
R-free	0.23540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2j0i
RMSD bond length	0.007
RMSD bond angle	0.875
Data scaling software	HKL-2000
Refinement software	PHENIX (dev_2689)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.108	0.050	0.724
Rmeas	0.119	0.055	0.794
Rpim	0.049	0.024	0.322
Number of reflections	16543
<I/σ(I)>	7.5
Completeness [%]	99.9	99.9	100
Redundancy	5.8	5.4	5.9
CC(1/2)		0.997	0.801

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	291	0.1 M HEPES pH 7.5, 0.5M Magnesium formate dihydrate