7QI0

Crystal structure of KLK6 in complex with compound DKFZ918

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-10
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.873
Spacegroup name	P 1 21 1
Unit cell lengths	62.410, 46.860, 68.230
Unit cell angles	90.00, 92.32, 90.00

Refinement procedure

Resolution	37.460 - 1.880
R-factor	0.1925
Rwork	0.190
R-free	0.23250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vfe
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.2-4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.460	37.460	1.930
High resolution limit [Å]	1.880	8.410	1.880
Rmerge	0.109	0.036	1.254
Rmeas	0.119	0.041	1.391
Total number of observations	208040
Number of reflections	32018	365	2089
<I/σ(I)>	9.07	30.66	0.87
Completeness [%]	99.0	91	89.2
Redundancy	6.498	5.03	5.243
CC(1/2)	0.998	0.998	0.426

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