6W29

Trypanosoma cruzi Malic Enzyme in complex with inhibitor (MEC013)

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	2018-03-14
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.459
Spacegroup name	P 43 21 2
Unit cell lengths	73.519, 73.519, 233.713
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.540 - 2.140
R-factor	0.2076
Rwork	0.206
R-free	0.23880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gz3 3wja 1gq2
RMSD bond length	0.009
RMSD bond angle	1.665
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]	47.540	2.200
High resolution limit [Å]	2.140	2.140
Rmerge	0.130	1.054
Rmeas	0.136	1.180
Rpim	0.040	0.509
Total number of observations		13953
Number of reflections	36499	2879
<I/σ(I)>	13	1.3
Completeness [%]	99.9	98.8
Redundancy	11.1	4.8
CC(1/2)	0.998	0.530

Crystallization Conditions

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