7QHZ

Crystal structure of KLK6 in complex with compound DKFZ917

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-10
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.873
Spacegroup name	P 21 21 21
Unit cell lengths	44.500, 48.230, 108.390
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.030 - 1.500
R-factor	0.1841
Rwork	0.182
R-free	0.21900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vfe
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.030	36.030	1.540
High resolution limit [Å]	1.500	6.700	1.500
Rmerge	0.215	0.094	0.928
Rmeas	0.263	0.116	1.241
Total number of observations	183083
Number of reflections	66510	767	3302
<I/σ(I)>	6.44	22.4	0.71
Completeness [%]	91.9	94.6	61.5
Redundancy	2.753	2.849	1.686
CC(1/2)	0.929	0.937	0.342

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	0.20 M trimethylamine N-oxide, 0.1 M Tris-HCl pH8.5, 20% PEG MME 2000