5XVA

Crystal Structure of PAK4 in complex with inhibitor CZH216

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	42.649, 64.699, 100.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.563 - 1.847
R-factor	0.1699
Rwork	0.168
R-free	0.20920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2j0i
RMSD bond length	0.006
RMSD bond angle	0.916
Refinement software	PHENIX (dev_2689)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.880
High resolution limit [Å]	1.840	1.850
Rmerge	0.095	0.875
Rmeas	0.106	0.973
Rpim	0.046	0.418
Number of reflections	24399
<I/σ(I)>	9
Completeness [%]	99.9	99.9
Redundancy	5.3	5.4
CC(1/2)		0.648

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	291	0.1 M Imidazole pH 6.5, 1.0 M sodium acetate trihydrate