7Y0E

Crystal structure of TMPRSS2 in complex with Camostat

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-01-10
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.979183
Spacegroup name	P 1 21 1
Unit cell lengths	49.157, 93.537, 92.350
Unit cell angles	90.00, 100.08, 90.00

Refinement procedure

Resolution	45.460 - 2.390
R-factor	0.1979
Rwork	0.195
R-free	0.23940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Model predicted by Alphafold
RMSD bond length	0.002
RMSD bond angle	0.527
Data reduction software	XDS (2020-12-02)
Data scaling software	XDS (2020-12-02)
Phasing software	PHENIX (1.18.2_3874)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.460	45.460	2.530
High resolution limit [Å]	2.390	7.140	2.390
Rmerge	0.103	0.039	0.735
Rmeas	0.119	0.045	0.843
Number of reflections	32630	1249	5220
<I/σ(I)>	10.17
Completeness [%]	99.5
Redundancy	4.02
CC(1/2)	0.996	0.997	0.806

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M acetic acid/sodium acetate, pH 5.0, 16% w/v PEG 8000