9NA0

Main protease of HKU8 in complex with AVI8122

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	93
Detector technology	PIXEL
Collection date	2024-11-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 2 2 21
Unit cell lengths	47.374, 57.987, 106.168
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.260 - 1.800
R-factor	0.1979
Rwork	0.197
R-free	0.20630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.932
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]	43.260	1.864
High resolution limit [Å]	1.800	1.800
Rmerge	0.162
Number of reflections	27810	2713
<I/σ(I)>	11.28
Completeness [%]	99.6
Redundancy	13.2
CC(1/2)	0.998	0.542

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	291	0.1M Citrate pH 5.0, 20% w/v PEG 6000