6W49

Trypanosoma cruzi Malic Enzyme in complex with inhibitor (MEC010)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE W01B-MX2
Synchrotron site	LNLS
Beamline	W01B-MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-28
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.4586
Spacegroup name	P 43 21 2
Unit cell lengths	73.828, 73.828, 234.459
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.730 - 1.700
R-factor	0.1699
Rwork	0.168
R-free	0.19760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6w29
RMSD bond length	0.012
RMSD bond angle	1.821
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.730	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.061	0.593
Rmeas	0.064	0.643
Rpim	0.018	0.243
Total number of observations		24320
Number of reflections	72505	3730
<I/σ(I)>	24.6	2.7
Completeness [%]	99.9	99
Redundancy	11.7	6.5
CC(1/2)	1.000	0.831

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	0.1 M HEPES, 1.2-1.4 M Na3-Citrate