9NHA

Structure of SARS-CoV-2 NSP14 bound to N-((4-isopropylthiazol-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 EIGER2 X 16M
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	67.621, 67.529, 138.339
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.680 - 2.300
R-factor	0.2264
Rwork	0.224
R-free	0.26780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.103
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]	60.680	2.382
High resolution limit [Å]	2.300	2.300
Rpim	0.064	0.512
Number of reflections	28878	2828
<I/σ(I)>	7.72
Completeness [%]	99.8	99.58
Redundancy	13.6
CC(1/2)	0.996	0.781

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)