9QWV

Trypanosoma cruzi enoyl-CoA hydratase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-10
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.97628
Spacegroup name	H 3
Unit cell lengths	132.527, 132.527, 83.156
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.090 - 2.000
Rwork	0.218
R-free	0.25290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.625
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.100))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.090	39.090	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.074	0.025	2.960
Rmeas	0.083	0.028	3.306
Rpim	0.036	0.012	1.510
Number of reflections	36786	414	2802
<I/σ(I)>	13.1	85.8	0.5
Completeness [%]	100.0	99.2	100
Redundancy	10.6	11.3	10.1
CC(1/2)	1.000	1.000	0.400

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	292	10% PEG 8K, 0.2M MgCl2, 0.1M Tris-HCl