6N4T

Crystal structure of Matriptase1 in complex with a peptidomimetic benzothiazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2017-03-22
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	C 2 2 2
Unit cell lengths	67.029, 141.519, 52.109
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.577 - 1.945
R-factor	0.1678
Rwork	0.165
R-free	0.22540
RMSD bond length	0.007
RMSD bond angle	1.060
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	1.980
High resolution limit [Å]	1.945	5.290	1.950
Rmerge	0.170	0.156	0.690
Rmeas	0.193	0.177	0.796
Rpim	0.089	0.081	0.387
Number of reflections	18515	995	867
<I/σ(I)>	7.2
Completeness [%]	99.4	98.1	97
Redundancy	4.1	4.1	3.7
CC(1/2)		0.959	0.638

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP			0.1 M Tris, pH 8.2 - 8.7, 18 % - 22 % PEG800, 200 mM MgCl2