8HD8

Crystal structure of TMPRSS2 in complex with 212-148

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	49.474, 93.835, 94.243
Unit cell angles	90.00, 101.13, 90.00

Refinement procedure

Resolution	46.920 - 2.400
R-factor	0.184
Rwork	0.182
R-free	0.21760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7meq
RMSD bond length	0.005
RMSD bond angle	1.077
Data reduction software	XDS (2020-12-02)
Data scaling software	XDS (2020-12-02)
Phasing software	PHENIX (1.20.1-4487-000)
Refinement software	PHENIX (1.20.1-4487-000)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.920	46.920	2.540
High resolution limit [Å]	2.400	7.180	2.400
Rmerge	0.120	0.040	0.708
Rmeas	0.135	0.046	0.829
Number of reflections	33102	1263	5316
<I/σ(I)>	9.98
Completeness [%]	99.6
Redundancy	4.41
CC(1/2)	0.995	0.997	0.612

Crystallization Conditions

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