9QRE

SARS-CoV-2 nsp14 with 2,5-dimethylpyrazol-3-amine

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	2023-06-16
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.8731
Spacegroup name	P 21 21 21
Unit cell lengths	68.337, 68.751, 138.953
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	69.480 - 2.300
R-factor	0.1977
Rwork	0.195
R-free	0.24980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.198
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]	69.480	2.340
High resolution limit [Å]	2.300	2.300
Number of reflections	28859	1454
<I/σ(I)>	7.8	1.7
Completeness [%]	96.5	100
Redundancy	10.9	10.8
CC(1/2)	0.989	0.467

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