7IBF

PanDDA analysis group deposition -- SARS-CoV-2 Nsp1 in complex with fragment X4161 (well F07) 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	36.720, 36.720, 142.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.550 - 1.610
R-factor	0.20174
Rwork	0.199
R-free	0.25126
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.472
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]	35.550		1.710
High resolution limit [Å]	1.610	4.790	1.610
Rmerge	0.057	0.020	1.504
Rmeas	0.059	0.021	1.566
Total number of observations	166244
Number of reflections	13440	614	2089
<I/σ(I)>	23.62	92.43	1.59
Completeness [%]	99.9
CC(1/2)	1.000	1.000	0.654

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.