9C5K

Trypanosoma cruzi R19T/K20S/C64Y mutant beta-3-HBDH structure in complex with NADPH and malonate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033167
Spacegroup name	C 1 2 1
Unit cell lengths	118.350, 80.620, 124.340
Unit cell angles	90.00, 109.87, 90.00

Refinement procedure

Resolution	40.310 - 1.790
R-factor	0.1385
Rwork	0.138
R-free	0.16780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.321
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.310	1.840
High resolution limit [Å]	1.790	1.790
Rmerge	0.070	0.801
Number of reflections	103427	7625
<I/σ(I)>	15.7	3
Completeness [%]	99.9	99.9
Redundancy	6.9	6.9
CC(1/2)	0.999	0.865

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	295	25% PEG 3350, 0.1 M Li2SO4, 0.1 M BisTris pH 6.5