14AP

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z9187344338

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-10-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.667, 88.667, 39.297
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.330 - 1.000
R-factor	0.1746
Rwork	0.174
R-free	0.19250
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS (Jan 19, 2025 BUILT=20250430)
Data scaling software	Aimless (0.8.2)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.330	44.330	1.020
High resolution limit [Å]	1.000	5.480	1.000
Rmerge	0.046	0.032	2.380
Rmeas	0.050	0.035	2.677
Rpim	0.020	0.013	1.204
Total number of observations	1049129	7391	36364
Number of reflections	164529	1083	7761
<I/σ(I)>	13.8	64.2	0.6
Completeness [%]	99.8	99.8	96.3
Redundancy	6.4	6.8	4.7
CC(1/2)	0.999	0.999	0.401

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.5	292	100 mM CHES, 28% PEG 3000