7QFV

Crystal structure of KLK6 in complex with compound 17a

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-22
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.965
Spacegroup name	P 1
Unit cell lengths	38.430, 40.080, 65.210
Unit cell angles	82.08, 84.95, 70.87

Refinement procedure

Resolution	64.520 - 1.560
R-factor	0.1778
Rwork	0.176
R-free	0.21120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vfe
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	64.520	64.520	1.600
High resolution limit [Å]	1.560	6.960	1.560
Rmerge	0.098	0.059	1.213
Rmeas	0.117	0.069	1.437
Total number of observations	170314
Number of reflections	49476	581	2997
<I/σ(I)>	7.75	19.47	1.06
Completeness [%]	94.8	98.6	77.7
Redundancy	3.442	3.651	3.368
CC(1/2)	0.993	0.991	0.343

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