9NJG

Structure of SARS-CoV-2 NSP14 bound to N-((4-cyclopropylthiazol-2-yl)methyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	80
Detector technology	PIXEL
Collection date	2024-01-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	67.731, 67.654, 138.695
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.810 - 2.100
R-factor	0.2381
Rwork	0.236
R-free	0.27410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.176
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]	60.810	2.175
High resolution limit [Å]	2.100	2.100
Rmerge	0.160
Rpim	0.045	0.480
Number of reflections	37986	3758
<I/σ(I)>	9.52
Completeness [%]	99.7	99.71
Redundancy	13.5	13.8
CC(1/2)	0.998	0.835

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).