6FD3

Thiophosphorylated PAK3 kinase domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-21
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.976
Spacegroup name	I 41
Unit cell lengths	108.825, 108.825, 57.934
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.412 - 1.520
R-factor	0.1759
Rwork	0.175
R-free	0.19040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3q4z (chain A)
RMSD bond length	0.006
RMSD bond angle	0.956
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER (2.6.1)
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	54.412	54.400	1.560
High resolution limit [Å]	1.520	6.800	1.520
Rmerge	0.051	0.027	1.550
Rmeas	0.056	0.029	1.692
Rpim	0.022	0.012	0.670
Number of reflections	52114	614	3802
<I/σ(I)>	16.1
Completeness [%]	100.0	99.9	99.9
Redundancy	6.4	6.2	6.3
CC(1/2)	0.999	0.999	0.513

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% PEG3350, 0.2M magnesium formate