7H7W

Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with NCL-00023825 (CHIKV_MacB-x1076)

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	87.226, 87.226, 85.297
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	56.620 - 1.440
R-factor	0.18685
Rwork	0.185
R-free	0.22100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.529
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]	56.550	1.460
High resolution limit [Å]	1.440	1.440
Rmerge	0.060	2.388
Rmeas	0.063	2.634
Rpim	0.019	1.087
Total number of observations	1282471	31067
Number of reflections	129798	5664
<I/σ(I)>	17.5	0.3
Completeness [%]	98.7
Redundancy	9.9	5.5
CC(1/2)	0.995	0.287

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