9NHU

Structure of SARS-CoV-2 NSP14 bound to 5-(((cyclopropylmethyl)amino)methyl)-N-((4-cyclopropylthiazol-2-yl)methyl)-1H-pyrazole-3-carboxamide

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	80
Detector technology	PIXEL
Collection date	2024-03-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	67.790, 68.216, 137.873
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.140 - 2.100
R-factor	0.234
Rwork	0.232
R-free	0.27220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.966
Data reduction software	xia2
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.140	2.175
High resolution limit [Å]	2.100	2.100
Rmerge		4.643
Rpim	0.098	1.278
Number of reflections	38102	3739
<I/σ(I)>	5.7	0.41
Completeness [%]	97.9	87.89
Redundancy	13.6
CC(1/2)	0.984	0.361

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	Crystals appeared after two weeks when mixed 1:1 ratio with mother liquor containing sodium phosphate monobasic (1.26M to 1.61M) and potassium phosphate dibasic (0.14M to 0.24M). Ligand was soaked for at least 1 hour at a final concentration between 10-50 mM (10% DMSO).