9C5H

Trypanosoma cruzi 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-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-13
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.03320
Spacegroup name	C 1 2 1
Unit cell lengths	120.575, 81.525, 121.324
Unit cell angles	90.00, 107.40, 90.00

Refinement procedure

Resolution	29.660 - 1.590
R-factor	0.1449
Rwork	0.145
R-free	0.16580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.019
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.660	1.650
High resolution limit [Å]	1.590	1.590
Rmerge	0.090	1.329
Number of reflections	149409	14345
<I/σ(I)>	21.4	1.41
Completeness [%]	99.1	95.6
Redundancy	6.6	5.5
CC(1/2)	0.993	0.640

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293	0.1 M Sodium Citrate, pH 5.6, 2% Tacsimate, pH 5.0, 16% PEG 3350