7H7Z

Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741970824 (CHIKV_MacB-x1108)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-19
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.97626
Spacegroup name	P 31
Unit cell lengths	87.406, 87.406, 85.356
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	56.700 - 1.390
R-factor	0.17812
Rwork	0.177
R-free	0.20446
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.588
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.630	1.410
High resolution limit [Å]	1.390	1.390
Rmerge	0.085	2.168
Rmeas	0.089	2.408
Rpim	0.028	1.020
Total number of observations	1343005	24209
Number of reflections	138587	4702
<I/σ(I)>	14.1	0.4
Completeness [%]	94.4
Redundancy	9.7	5.1
CC(1/2)	0.999	0.299

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	293.15	0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad