8J3T

Complex structure of human cytomegalovirus protease and a non-covalent small-molecule ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 41 21 2
Unit cell lengths	76.364, 76.364, 215.030
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.960 - 2.900
R-factor	0.22864
Rwork	0.224
R-free	0.30945
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.755
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0218)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	71.960	2.950
High resolution limit [Å]	2.800	2.800
Rmerge	0.121
Number of reflections	16515	2345
<I/σ(I)>	15.2
Completeness [%]	99.9
Redundancy	13
CC(1/2)	0.999	0.959

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.05 M MES pH 5.5, 0.6 M NaCl, 0.097 M ammonium acetate, 0.005 M MgSO4