9NIO

SARS-CoV-2 NSP14 bound to N-((2-ethynylthiazol-4-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 I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	80
Detector technology	PIXEL
Collection date	2024-01-29
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	67.585, 68.369, 138.088
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.700 - 2.000
R-factor	0.2093
Rwork	0.208
R-free	0.22990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.031
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]	60.700	2.072
High resolution limit [Å]	2.000	2.000
Rmerge	0.156
Rpim	0.044	0.377
Number of reflections	44014	4316
<I/σ(I)>	11.05	1.32
Completeness [%]	99.9	99.81
Redundancy	13.6	14.1
CC(1/2)	0.995	0.868

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).