9QRD

SARS-CoV-2 nsp14 with ethyl 2-(1H-indol-3-yl)acetate

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-06
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.8856
Spacegroup name	P 21 21 21
Unit cell lengths	67.489, 68.031, 138.117
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.460 - 1.910
R-factor	0.1929
Rwork	0.191
R-free	0.22760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.126
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.21-5207-000))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.460	1.950
High resolution limit [Å]	1.910	1.910
Number of reflections	48906	3260
<I/σ(I)>	9.6	1.6
Completeness [%]	97.9	98
Redundancy	4.4	3.9
CC(1/2)	0.996	0.628

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