7QFT

Crystal structure of KLK6 in complex with compound 16a

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	38.370, 39.970, 65.070
Unit cell angles	81.90, 84.95, 70.71

Refinement procedure

Resolution	64.360 - 1.470
R-factor	0.1735
Rwork	0.172
R-free	0.20420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vfe
RMSD bond length	0.007
RMSD bond angle	1.237
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	64.360	64.360	1.510
High resolution limit [Å]	1.470	6.590	1.470
Rmerge	0.082	0.045	1.214
Rmeas	0.097	0.053	1.451
Total number of observations	196458
Number of reflections	57658	670	3572
<I/σ(I)>	9.2	23.6	1.3
Completeness [%]	94.7	99.1	79.7
Redundancy	3.407	3.716	3.173
CC(1/2)	0.995	0.995	0.360

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