7IBH

PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 in complex with fragment X6553 (well G10) 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	36.420, 36.420, 140.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.260 - 2.030
R-factor	0.20923
Rwork	0.205
R-free	0.29404
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.398
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]	35.260		2.150
High resolution limit [Å]	2.030	6.010	2.030
Rmerge	0.134	0.038	2.556
Rmeas	0.140	0.040	2.661
Total number of observations	81543
Number of reflections	6699	315	1042
<I/σ(I)>	12.17	47.48	0.96
Completeness [%]	100.0
CC(1/2)	0.999	1.000	0.415

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.