4X2T

X-ray crystal structure of the orally available aminopeptidase inhibitor, Tosedostat, bound to the M17 Leucyl Aminopeptidase from P. falciparum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-12-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.12819
Spacegroup name	P 21 21 21
Unit cell lengths	173.715, 176.698, 223.977
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.748 - 2.729
R-factor	0.2225
Rwork	0.220
R-free	0.27370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kqx
RMSD bond length	0.008
RMSD bond angle	1.290
Data scaling software	Aimless (0.1.29)
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.750	48.750	2.780
High resolution limit [Å]	2.729	14.950	2.730
Rmerge		0.052	0.465
Rpim	0.080	0.033	0.287
Total number of observations	664861	4017	26638
Number of reflections	181046
<I/σ(I)>	7.7	13.1	2.5
Completeness [%]	99.1	94.4	86.5
Redundancy	3.7	3.5	3.4
CC(1/2)	0.990	0.997	0.835

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.6	298	35% (v/v) PEG 400, 0.1 M Tris pH 8.6, 0.2 M Li2SO4