6PVH

Crystal structure of PhqK in complex with paraherquamide K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-13
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.033
Spacegroup name	P 21 21 21
Unit cell lengths	48.164, 83.237, 119.615
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.678 - 1.890
R-factor	0.217
Rwork	0.215
R-free	0.25370
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.680	1.960
High resolution limit [Å]	1.890	1.890
Rmerge		1.463
Number of reflections	495499	3831
<I/σ(I)>	1.14
Completeness [%]	99.0
Redundancy	12.7
CC(1/2)	0.560

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	25% PEG 3350, 200 mM ammonium acetate, 100 mM Bis-Tris pH 5.5, 2% 2,2,2-trifluoroethanol