8V1F

TMPRSS2 complexed with the noncovalent inhibitor 6-amidino-2-napthol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-06-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	C 2 2 21
Unit cell lengths	118.939, 172.573, 83.297
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.670 - 2.190
R-factor	0.17223
Rwork	0.172
R-free	0.22275
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.574
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.240
High resolution limit [Å]	2.190	5.970	2.200
Rmerge	0.226	0.069	2.749
Rmeas	0.239	0.072	2.975
Rpim	0.076	0.022	1.114
Number of reflections	44382	2368	2199
<I/σ(I)>	5.4
Completeness [%]	99.7	99.2	99.7
Redundancy	9	10.1	6.8
CC(1/2)	0.984	0.997	0.291

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	precipitant containing 20% PEG3350, 0.2 M dibasic ammonium citrate. Protein mixed 1uL:1uL protein:precipitant and set as 2 uL hanging drop on glass slides