7LMI

SARS-CoV-1 3CLPro in complex with N-(4-(1H-pyrazol-4-yl)phenyl)-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	80
Detector technology	CCD
Collection date	2020-11-22
Detector	RAYONIX MX-300
Wavelength(s)	0.978
Spacegroup name	C 1 2 1
Unit cell lengths	108.508, 82.109, 53.384
Unit cell angles	90.00, 104.66, 90.00

Refinement procedure

Resolution	32.340 - 1.707
Rwork	0.167
R-free	0.21560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vb3
RMSD bond length	0.016
RMSD bond angle	1.959
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.359	1.770
High resolution limit [Å]	1.707	1.707
Rmerge	0.054
Number of reflections	48877	4776
<I/σ(I)>	2.59
Completeness [%]	99.8
Redundancy	6.4
CC(1/2)		0.322

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.6	295	10% PEG 6000, 0.1M MES, 1mM DTT, 1mM EDTA, 3% DMSO, 10% Glycerol, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K