9QXI

SARS-CoV-2 nsp14 with 2,5-dichlorothiophene-3-sulfonic acid

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	66.623, 66.756, 138.661
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.990 - 2.140
R-factor	0.229
Rwork	0.228
R-free	0.24670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.060
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]	60.150	2.200
High resolution limit [Å]	2.140	2.140
Number of reflections	34905	2803
<I/σ(I)>	15.1	1.5
Completeness [%]	99.9	99.9
Redundancy	13.4	13.5
CC(1/2)	0.999	0.916

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