6I9A

Porphyromonas gingivalis gingipain K (Kgp) in complex with inhibitor KYT-36

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-09-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97949
Spacegroup name	P 21 21 21
Unit cell lengths	86.670, 87.050, 129.210
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.190 - 1.200
R-factor	0.146
Rwork	0.146
R-free	0.14800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rbm
RMSD bond length	0.012
RMSD bond angle	1.170
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.200	1.270
High resolution limit [Å]	1.200	1.200
Rmerge	0.065	0.726
Rmeas	0.068	0.800
Number of reflections	290672
<I/σ(I)>	19.6	2.9
Completeness [%]	95.8	75.2
Redundancy	10.1	5.2
CC(1/2)	1.000	0.843

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	20% PEG 8000, 0.1 M HEPES, pH 7.5