9ZFQ

Tulane virus protease complexed with rupintrivir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-18
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	1.00013
Spacegroup name	P 2 21 21
Unit cell lengths	38.792, 50.482, 91.813
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.910 - 1.900
R-factor	0.1802
Rwork	0.178
R-free	0.21270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.998
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.21rc1_5156)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.910	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.083	0.232
Rmeas	0.087	0.248
Number of reflections	14834	1002
<I/σ(I)>	15.2	2.6
Completeness [%]	100.0	100
Redundancy	10.4	8.4
CC(1/2)	0.998	0.965

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	0.3M Ammonium citrate dibasic, 0.1M Magneisum formate, pH 6, 22.5% (v/v) PurePEGs Cocktail