8JBP

Crystal structure of triosephosphate isomerase from Leishmania orientalis at 1.45 angstroms resolution with an arsenic atom bound at Cys57

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-10
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.99987
Spacegroup name	P 1 2 1
Unit cell lengths	39.700, 79.353, 83.114
Unit cell angles	90.00, 101.24, 90.00

Refinement procedure

Resolution	19.740 - 1.450
R-factor	0.1636
Rwork	0.162
R-free	0.19047
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.789
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.480
High resolution limit [Å]	1.450	3.940	1.450
Rmerge	0.226	0.063	1.316
Rmeas	0.247	0.069	1.472
Rpim	0.099	0.027	0.650
Number of reflections	87903	4518	4318
<I/σ(I)>	6.4		5.3
Completeness [%]	98.6	99	96.6
Redundancy	5.9	6.4	4.1
CC(1/2)	0.979	0.996	0.517

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	5.7	291.15	18% PEG 8000 in 0.2M calcium acetate hydrate and 0.1M sodium cacodylate trihydrate pH5.9