9QS5

SARS-CoV-2 nsp14 with 5-(thiophen-2-ylmethylamino)-3H-1,3,4-thiadiazole-2-thione

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-12
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.8856
Spacegroup name	P 1 21 1
Unit cell lengths	63.775, 138.145, 71.515
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.680 - 2.200
R-factor	0.2025
Rwork	0.200
R-free	0.24930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.258
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.21-5207-000))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.680	2.260
High resolution limit [Å]	2.200	2.200
Number of reflections	54220	4647
<I/σ(I)>	8.3	1.5
Completeness [%]	87.0	90.5
Redundancy	2.2	2
CC(1/2)	0.987	0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic