9QXH

SARS-CoV-2 nsp14 with 2,5-dichloro-4-methylthiophene-3-sulfonamide

This is a non-PDB format compatible entry.

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	67.759, 67.885, 138.030
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.920 - 2.100
R-factor	0.2159
Rwork	0.214
R-free	0.25650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.158
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX ((1.21-5207-000))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.920	2.160
High resolution limit [Å]	2.100	2.100
Number of reflections	38001	3075
<I/σ(I)>	10.1	1.5
Completeness [%]	100.0	100
Redundancy	13.4	13.7
CC(1/2)	0.997	0.814

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