7CMB

Crystal Structure of PAK4 in complex with inhibitor 41

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 41 21 2
Unit cell lengths	64.522, 64.522, 176.901
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.063 - 2.592
R-factor	0.2081
Rwork	0.206
R-free	0.25090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xvf
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	2.640
High resolution limit [Å]	2.592	7.050	2.600
Rmerge	0.146	0.072	1.085
Rmeas	0.155	0.079	1.147
Rpim	0.053	0.031	0.369
Number of reflections	12343	731	582
<I/σ(I)>	6.2
Completeness [%]	99.9	99.3	100
Redundancy	8.5	6.1	8.9
CC(1/2)		0.996	0.939

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	291	0.2M Ammonium sulfate, 0.1M Tris pH 8.5, 25% PEG3350