8G1W

Crystal Structure Matriptase (C731S) in Complex with Inhibitor VD4162B

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	75.259, 80.248, 40.361
Unit cell angles	90.00, 95.45, 90.00

Refinement procedure

Resolution	31.370 - 1.200
R-factor	0.1493
Rwork	0.148
R-free	0.16580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ncl
RMSD bond length	0.007
RMSD bond angle	1.164
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19_4084)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.180	1.220
High resolution limit [Å]	1.200	1.200
Rmerge	0.032	0.457
Rmeas	0.038	0.549
Rpim	0.020	0.301
Total number of observations	248305	12004
Number of reflections	74030	3781
<I/σ(I)>	10.3	1.5
Completeness [%]	99.6
Redundancy	3.4	3.2
CC(1/2)	0.999	0.895

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	291	2M sodium formate, 100 sodium acetate