9QRA

SARS-CoV-2 nsp14 with 1-(4-methylphenyl)-2-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)ethanone

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	2023-04-14
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.8731
Spacegroup name	P 21 21 21
Unit cell lengths	68.115, 68.392, 138.667
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.690 - 2.290
R-factor	0.1934
Rwork	0.191
R-free	0.24950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.430
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX ((1.21-5207-000))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	69.330	2.330
High resolution limit [Å]	2.290	2.290
Number of reflections	28658	1428
<I/σ(I)>	7	1.5
Completeness [%]	95.6	98.4
Redundancy	5.3	5.4
CC(1/2)	0.967	0.698

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