8G1V

Crystal Structure Matriptase (C731S) in Complex with Inhibitor MM1132-2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-17
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	1.0000
Spacegroup name	P 62 2 2
Unit cell lengths	149.473, 149.473, 58.501
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.900 - 1.350
R-factor	0.132
Rwork	0.131
R-free	0.15200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ncl
RMSD bond length	0.007
RMSD bond angle	0.963
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19rc3_4028)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.930	1.370
High resolution limit [Å]	1.350	1.350
Rmerge	0.109	1.658
Rmeas	0.112	1.709
Rpim	0.025	0.410
Total number of observations	1679591	71214
Number of reflections	84315	4119
<I/σ(I)>	15.8	2
Completeness [%]	100.0
Redundancy	19.9	17.3
CC(1/2)	0.999	0.792

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	2M ammonium sulfate, 100 sodium cacodylate, 200 mM NaCl