9LGP

Crystal structure of the HRV B14 3C protease in complex with AG7404

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-11-12
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.00003
Spacegroup name	P 1 21 1
Unit cell lengths	32.880, 148.660, 67.410
Unit cell angles	90.00, 92.62, 90.00

Refinement procedure

Resolution	29.470 - 2.110
R-factor	0.227
Rwork	0.225
R-free	0.26720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.001
RMSD bond angle	0.680
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.470	2.185
High resolution limit [Å]	2.110	2.110
Rmerge	0.154	0.635
Rmeas	0.166	0.685
Rpim	0.062	0.255
Number of reflections	36418	3622
<I/σ(I)>	11.6	4.46
Completeness [%]	98.2	96.77
Redundancy	7
CC(1/2)	0.993	0.883

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	289.15	0.1 M Tris-HCl, 0.8 M Lithium chloride, 36%(w/v) PEG 4000