7Y0F

Crystal structure of TMPRSS2 in complex with UK-371804

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	2022-01-27
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.979175
Spacegroup name	P 1 21 1
Unit cell lengths	48.045, 91.208, 90.696
Unit cell angles	90.00, 100.44, 90.00

Refinement procedure

Resolution	47.250 - 2.600
R-factor	0.2188
Rwork	0.217
R-free	0.23740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Model predicted by Alphafold
RMSD bond length	0.013
RMSD bond angle	1.401
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]	47.250	47.250	2.760
High resolution limit [Å]	2.600	7.710	2.600
Rmerge	0.161	0.038	0.882
Rmeas	0.191	0.046	1.044
Number of reflections	23484	942	3715
<I/σ(I)>	8.48
Completeness [%]	98.7
Redundancy	3.42
CC(1/2)	0.985	0.997	0.638

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