9D4Y

Structure of PAK1 in complex with compound 31

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-15
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.97926
Spacegroup name	P 1 21 1
Unit cell lengths	63.306, 80.946, 65.883
Unit cell angles	90.00, 106.61, 90.00

Refinement procedure

Resolution	81.360 - 1.847
Rwork	0.188
R-free	0.22660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.680
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	81.360	1.650
High resolution limit [Å]	1.620	1.620
Number of reflections	80208	3991
<I/σ(I)>	11
Completeness [%]	99.8
Redundancy	2
CC(1/2)	0.998	0.631

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.6	293	100 mM malonate pH 6.6, 150 mM malic acid, 22% PEG 3350, 4% 1,2-propanediol