9WDF

Crystal structure of PAK4-KPT-7523 complex

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	88.513, 208.671, 132.489
Unit cell angles	90.00, 103.34, 90.00

Refinement procedure

Resolution	44.760 - 2.200
R-factor	0.2215
Rwork	0.221
R-free	0.25480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.326
Data scaling software	XDS
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.763	2.220
High resolution limit [Å]	2.190	2.190
Rmerge	0.051	0.607
Number of reflections	452527	234536
<I/σ(I)>	1.35
Completeness [%]	96.6
Redundancy	1.93

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	16% PEG 3350, 0.5M Urea, 10% MES (pH 6.5), 2% Phenol