8J7C

Crystal structure of triosephosphate isomerase from Leishmania orientalis at 1.88A with an arsenic ion bound at Cys57

Replaces:  5CG7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLRI BEAMLINE BL7.2W
Synchrotron site	SLRI
Beamline	BL7.2W
Temperature [K]	100
Detector technology	CCD
Collection date	2015-05-11
Detector	MAR CCD 165 mm
Wavelength(s)	1.5500
Spacegroup name	C 1 2 1
Unit cell lengths	81.440, 76.450, 94.940
Unit cell angles	90.00, 101.14, 90.00

Refinement procedure

Resolution	19.980 - 1.880
R-factor	0.17366
Rwork	0.171
R-free	0.21377
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.564
Data reduction software	MOSFLM (7.0.9)
Data scaling software	pointless (1.8.8)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	21.560	1.920
High resolution limit [Å]	1.880	1.880
Rmerge	0.082	0.549
Rmeas	0.101	0.682
Rpim	0.059	0.399
Number of reflections	46160	2463
<I/σ(I)>	11.9	2.4
Completeness [%]	98.6	81.2
Redundancy	2.8	2.6
CC(1/2)	0.991	0.598

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	5.9	291.15	Equal volumes (1.0 microliter) of enzyme (24.2 mg/ml in 50 mM potassium phosphate buffer, pH 8.0, containing 50 mM KCl, 5 mM DTT, and 10% glycerol) and precipitant (PEG8000 18% w/v in 0.2 mM calcium acetate hydrate, 0.1 M and sodium cacodylate trihydrate, pH 5.9)