5XVF

Crystal Structure of PAK4 in complex with inhibitor CZH062

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	2016-01-09
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.2818
Spacegroup name	P 41 21 2
Unit cell lengths	65.404, 65.404, 180.863
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.193 - 2.655
R-factor	0.1965
Rwork	0.194
R-free	0.25140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2j0i
RMSD bond length	0.009
RMSD bond angle	1.044
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	2.700
High resolution limit [Å]	2.650	7.190	2.650
Rmerge	0.088	0.032	1.075
Rmeas	0.092	0.034	1.128
Rpim	0.028	0.011	0.336
Total number of observations	132467
Number of reflections	12074	702	590
<I/σ(I)>	10.6
Completeness [%]	99.9	98.5	100
Redundancy	11	10.3	11
CC(1/2)		0.999	0.872

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	291	0.1 M HEPES pH 7.5, 25% PEG3350.