7NVP

Trypanothione reductase from Trypanosoma brucei in complex with N-{4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl}-5-nitrothiophene-2-carboxamide

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.030000
Spacegroup name	P 21 21 21
Unit cell lengths	66.096, 133.334, 158.912
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	102.143 - 2.153
Rwork	0.240
R-free	0.27770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wba
RMSD bond length	0.008
RMSD bond angle	1.522
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	158.912	2.230
High resolution limit [Å]	2.153	2.153
Rmerge	0.144	1.595
Rmeas	0.150
Rpim	0.041	0.485
Number of reflections	76940	7477
<I/σ(I)>	12.14	1.64
Completeness [%]	99.7	98.92
Redundancy	12.9	11.5
CC(1/2)	0.998	0.635

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	TbTR (10 mg/ml) in 20 mM HEPES pH 7.4; cocrystallisation with 2 mM A1/7 (incubation O/N, 283.15 K). Hanging drop vapor diffusion method + seeding, Crystallisation conditions: 100 mM Hepes pH 7-8 + 2.2-2.3 M Ammonium sulphate