7MPB

SARS Coronavirus-2 Main Protease 3CL-pro binding Ascorbate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2021-03-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.03
Spacegroup name	P 21 21 21
Unit cell lengths	65.350, 67.460, 157.509
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.970 - 2.300
R-factor	0.2116
Rwork	0.210
R-free	0.24400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wqf
RMSD bond length	0.005
RMSD bond angle	1.068
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.420
High resolution limit [Å]	2.300	2.300
Rmerge	0.200
Number of reflections	30845	4075
<I/σ(I)>	8.2
Completeness [%]	92.6
Redundancy	5.7
CC(1/2)	0.990	0.460

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		300	15 % PEG 3350, 5 mmol/L ascorbate, and trifluoroethanol (4 %)