6W2N

Trypanosoma cruzi Malic Enzyme in complex with inhibitor (MEC009)

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	73.835, 73.835, 234.506
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.960 - 1.880
R-factor	0.1945
Rwork	0.193
R-free	0.22230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6w29
RMSD bond length	0.011
RMSD bond angle	1.715
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.690	1.920
High resolution limit [Å]	1.880	1.880
Rmerge	0.089	0.968
Rmeas	0.094	1.034
Rpim	0.027	0.345
Total number of observations	593811	23506
Number of reflections	53637	3114
<I/σ(I)>	19.4	1.9
Completeness [%]	99.4	91.9
Redundancy	11.1	7.5
CC(1/2)	0.999	0.585

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