7XYD

Crystal structure of TMPRSS2 in complex with Nafamostat

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97930
Spacegroup name	P 1 21 1
Unit cell lengths	49.140, 93.203, 93.130
Unit cell angles	90.00, 100.60, 90.00

Refinement procedure

Resolution	39.810 - 2.580
R-factor	0.2142
Rwork	0.211
R-free	0.24770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Model predicted by AlphaFold
RMSD bond length	0.006
RMSD bond angle	0.822
Data reduction software	XDS (2020-12-02)
Data scaling software	XDS (2020-12-02)
Phasing software	PHENIX (1.18.2_3874)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.810	39.810	2.740
High resolution limit [Å]	2.580	7.660	2.580
Rmerge	0.171	0.062	0.845
Rmeas	0.190	0.069	0.936
Number of reflections	25667	1000	4123
<I/σ(I)>	8.11
Completeness [%]	98.5
Redundancy	5.29
CC(1/2)	0.989	0.995	0.645

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4	293	0.1M acetic acid/sodium acetate, pH 4.0, 20% w/v PEG 4000