9IFF

PANDDA analysis - Crystal structure of Trypanosoma brucei trypanothione reductase in complex with Z2856434836

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	2022-07-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97625
Spacegroup name	P 1 21 1
Unit cell lengths	102.616, 64.002, 170.840
Unit cell angles	90.00, 97.55, 90.00

Refinement procedure

Resolution	56.450 - 1.750
R-factor	0.1983
Rwork	0.196
R-free	0.23680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.870
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	PHENIX (1.21.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.280	1.780
High resolution limit [Å]	1.750	1.750
Number of reflections	220312	10530
<I/σ(I)>	4.3	0.1
Completeness [%]	99.8	95.9
Redundancy	6.9	7.1
CC(1/2)	0.990	0.260

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	12-14% PEG3350, 22-24% MPD, 40 mM imidazole pH 8.0, 50 mM NaBr