5AQ1

Trypanosoma cruzi Glucose-6-phosphate Dehydrogenase in complex with G6P and NADPH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-03-04
Detector	DECTRIS PILATUS 6M
Spacegroup name	I 41 2 2
Unit cell lengths	154.946, 154.946, 348.358
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	141.570 - 2.650
R-factor	0.20118
Rwork	0.200
R-free	0.22553
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4E9I
RMSD bond length	0.005
RMSD bond angle	1.048
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.130	2.720
High resolution limit [Å]	2.650	2.650
Rmerge	0.120	0.790
Number of reflections	58510
<I/σ(I)>	11.1	2.5
Completeness [%]	95.4	96.9
Redundancy	8.7	8.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1				PROTEIN: 2UL TCG6PD 10MG/ML, 5MM G6P, 2 MM NADPH; BUFFER: 20 MM TRIS PH 8.0 WITH 0.2 M NACL AND 5 MM ME PRECIPITANT: 1 UL JEFFAMINE ED-2003 PH 7.0 30%, 0.1 M HEPES PH 7.0;