8AJ1

SARS-CoV-2 Mpro in Complex with RK-107

This is a non-PDB format compatible entry.

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	2021-12-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0332
Spacegroup name	C 1 2 1
Unit cell lengths	113.234, 52.955, 45.707
Unit cell angles	90.00, 102.81, 90.00

Refinement procedure

Resolution	47.793 - 2.600
Rwork	0.195
R-free	0.27450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	1.122
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.793	2.690
High resolution limit [Å]	2.600	2.600
Number of reflections	8125	825
<I/σ(I)>	7.1
Completeness [%]	98.0	98
Redundancy	3.5
CC(1/2)	0.996	0.508

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	0.1M PCTP pH7.0, 25% w/vPEG 1500