5ZJW

Crystal Structure of PAK4 in complex with inhibitor CZg353

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-01-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97853
Spacegroup name	P 21 21 21
Unit cell lengths	43.117, 63.399, 100.432
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.364 - 1.798
R-factor	0.1705
Rwork	0.168
R-free	0.21470
RMSD bond length	0.006
RMSD bond angle	0.929
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.830
High resolution limit [Å]	1.800	4.880	1.800
Rmerge	0.140	0.078	0.795
Rmeas	0.152	0.086	0.862
Rpim	0.059	0.034	0.330
Total number of observations	172803
Number of reflections	26329	1452	1272
<I/σ(I)>	3.4
Completeness [%]	99.9	99.5	100
Redundancy	6.6	6.1	6.7
CC(1/2)		0.991	0.718

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	291	0.1 M Bis-tris pH 6.5, 25% PEG 3350, 0.2 M NaCl