6W56

Trypanosoma cruzi Malic Enzyme in complex with inhibitor (MEC062)

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	73.366, 73.366, 233.652
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.270 - 1.900
R-factor	0.1814
Rwork	0.180
R-free	0.20090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6w29
RMSD bond length	0.011
RMSD bond angle	1.638
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]	47.410	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.082	0.719
Rmeas	0.089	0.830
Rpim	0.035	0.404
Total number of observations	303517	12061
Number of reflections	50906	3215
<I/σ(I)>	12.6	1.6
Completeness [%]	99.3	98.6
Redundancy	6	3.8
CC(1/2)	0.998	0.641

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