9QXE

SARS-CoV-2 nsp14 with benzenesulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-20
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	67.361, 68.041, 138.152
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.230 - 1.930
R-factor	0.2007
Rwork	0.199
R-free	0.23190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.174
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]	48.470	1.980
High resolution limit [Å]	1.930	1.930
Number of reflections	48589	3228
<I/σ(I)>	14.4	1.4
Completeness [%]	100.0	100
Redundancy	13.5	13.7
CC(1/2)	0.999	0.838

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