9C5M

Trypanosoma cruzi R19T/K20S/C64Y mutant beta-3-HBDH structure in complex with NADH and malonate (P1 space group)

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	P 1
Unit cell lengths	71.820, 73.030, 124.170
Unit cell angles	74.18, 74.42, 67.35

Refinement procedure

Resolution	40.160 - 1.690
R-factor	0.1483
Rwork	0.148
R-free	0.17470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.944
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]	40.160	1.730
High resolution limit [Å]	1.690	1.690
Rmerge	0.130	1.115
Number of reflections	237502	17320
<I/σ(I)>	7.8	1.3
Completeness [%]	96.2	99.9
Redundancy	3.6	3.7
CC(1/2)	0.995	0.540

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.2 M Sodium Tartrate, 20% PEG 3350