9QRB

SARS-CoV-2 nsp14 with 2,5-dichlorothiophene-3-sulfonamide

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-16
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.8731
Spacegroup name	P 21 21 21
Unit cell lengths	67.982, 68.380, 139.268
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.090 - 1.940
R-factor	0.195
Rwork	0.193
R-free	0.23290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.081
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]	61.092	2.005
High resolution limit [Å]	1.935	1.935
Number of reflections	48298	4603
<I/σ(I)>	13.2	1.5
Completeness [%]	98.2	94.87
Redundancy	6.8	6.8
CC(1/2)	0.998	0.673

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