9NFP

Structure of SARS-CoV-2 NSP14 bound to 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	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	80
Detector technology	PIXEL
Collection date	2023-03-20
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.97857
Spacegroup name	P 21 21 21
Unit cell lengths	67.727, 68.427, 138.082
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.810 - 2.300
R-factor	0.2075
Rwork	0.206
R-free	0.23110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.715
Data reduction software	DIALS
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.810	2.382
High resolution limit [Å]	2.300	2.300
Rmerge	0.084
Rmeas	0.088
Rpim	0.026	0.118
Number of reflections	28946	2856
<I/σ(I)>	20.36	7.39
Completeness [%]	98.9	99.89
Redundancy	11.1
CC(1/2)	0.998	0.981

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).