6WLY

PAK4 kinase domain in complex with LIMK1 Thr508 substrate peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	P 41 21 2
Unit cell lengths	61.626, 61.626, 179.596
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.580 - 1.900
R-factor	0.1871
Rwork	0.186
R-free	0.20530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4fij
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.8.1)
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.970
High resolution limit [Å]	1.900	4.090	1.900
Rmerge	0.140	0.122	1.502
Rmeas	0.143	0.125	1.553
Rpim	0.030	0.027	0.386
Total number of observations	576393
Number of reflections	28404	3106	2747
<I/σ(I)>	6.8
Completeness [%]	99.9	99.6	99.9
Redundancy	20.3	20.9	15.3
CC(1/2)		0.996	0.615

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	0.1M Tris-HCl, 2M Na acetate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K, 2mM peptide