8JPQ

SARS-CoV-2 Mpro in complex with D-5-96

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-30
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54
Spacegroup name	I 1 2 1
Unit cell lengths	45.508, 53.876, 114.113
Unit cell angles	90.00, 101.30, 90.00

Refinement procedure

Resolution	22.150 - 2.700
R-factor	0.202
Rwork	0.199
R-free	0.25000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.525
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	22.150	2.800
High resolution limit [Å]	2.700	2.700
Rmerge	0.071	0.352
Number of reflections	7550
<I/σ(I)>	22.61
Completeness [%]	99.7
Redundancy	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	0.15 M DL - Malic acid