8BQ1

Herpes simplex virus type 1 protease

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-01
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.03323
Spacegroup name	P 62
Unit cell lengths	70.080, 70.080, 77.330
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.740 - 2.320
R-factor	0.1973
Rwork	0.195
R-free	0.24400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1at3
RMSD bond length	0.003
RMSD bond angle	0.559
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.740	47.740	2.460
High resolution limit [Å]	2.320	6.890	2.320
Rmerge	0.130	0.067	2.918
Rmeas	0.133	0.069	2.999
Number of reflections	9338	363	1459
<I/σ(I)>	15.93		1.27
Completeness [%]	99.4		97.6
Redundancy	20.47		18.92
CC(1/2)	0.999	0.998	0.559

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	5% PEG400, 1.9M ammonium sulfate, 0.2M sodium nitrate