7H7Q

Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z329734230 (CHIKV_MacB-x0927)

This is a non-PDB format compatible entry.

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	87.306, 87.306, 85.309
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	56.650 - 1.560
R-factor	0.19228
Rwork	0.190
R-free	0.23062
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.430
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]	56.580	1.590
High resolution limit [Å]	1.560	1.560
Rmerge	0.121	4.100
Rmeas	0.128	4.308
Rpim	0.039	1.316
Total number of observations	1098814	53615
Number of reflections	103433	5120
<I/σ(I)>	11.2	0.4
Completeness [%]	100.0
Redundancy	10.6	10.5
CC(1/2)	0.999	0.350

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