9QXB

SARS-CoV-2 nsp14 with N-methyl-1-(2-methyl-5-phenylpyrazol-3-yl)methanamine

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	67.090, 67.770, 138.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.440 - 1.840
R-factor	0.2275
Rwork	0.226
R-free	0.25220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.211
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]	48.440	1.870
High resolution limit [Å]	1.840	1.840
Number of reflections	55665	2742
<I/σ(I)>	7.6	0.1
Completeness [%]	100.0	100
Redundancy	13.6	14.2
CC(1/2)	1.000	0.300

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