6W53

Trypanosoma cruzi Malic Enzyme in complex with inhibitor (MEC070)

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	2019-07-24
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.4587
Spacegroup name	P 43 21 2
Unit cell lengths	73.172, 73.172, 233.069
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.170 - 2.100
R-factor	0.1825
Rwork	0.181
R-free	0.20490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6w29
RMSD bond length	0.011
RMSD bond angle	1.717
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]	47.290	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.075	0.515
Rmeas	0.082	0.576
Rpim	0.033	0.249
Total number of observations	218672	10575
Number of reflections	35984	2272
<I/σ(I)>	14.4	2.4
Completeness [%]	95.1	75
Redundancy	6.1	4.7
CC(1/2)	0.999	0.804

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