7IBG

PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 in complex with fragment X5449 (well G01) from the KIT library

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-02
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 43 21 2
Unit cell lengths	36.630, 36.630, 141.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.490 - 1.880
R-factor	0.19578
Rwork	0.194
R-free	0.23060
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.550
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.490		1.990
High resolution limit [Å]	1.880	5.580	1.880
Rmerge	0.076	0.028	1.009
Rmeas	0.080	0.030	1.050
Total number of observations	103534
Number of reflections	8535	399	1341
<I/σ(I)>	18.96	61.6	2.29
Completeness [%]	100.0
CC(1/2)	0.999	0.999	0.756

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.1 M HEPES pH 7.5 and 25% (w/v) PEG 3350. Reproducibility was improved by seeding.