5SKX

PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z126932614

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91788
Spacegroup name	P 21 21 21
Unit cell lengths	67.652, 67.696, 138.531
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	69.270 - 2.342
R-factor	0.1876
Rwork	0.183
R-free	0.27510
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	7qgi
RMSD bond length	0.008
RMSD bond angle	0.970
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	BUSTER (2.10.4 (20-OCT-2021))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.266	69.266	2.654
High resolution limit [Å]	2.342	7.987	2.342
Rmeas	0.226	0.053	1.291
Rpim	0.088	0.022	0.542
Total number of observations	99375	4323	4305
Number of reflections	15683
<I/σ(I)>	7.2	20.9	1.4
Completeness [%]	92.6	99.4	72.3
Redundancy	6.3	5.5	5.5
CC(1/2)	0.993	0.998	0.598

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	278	1.26 M sodium phosphate monobasic, 0.14 M potassium phosphate dibasic