4X2U

X-ray crystal structure of the orally available aminopeptidase inhibitor, Tosedostat, bound to the M1 Alanyl Aminopeptidase from P. falciparum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-09-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95370
Spacegroup name	P 21 21 21
Unit cell lengths	75.472, 108.675, 118.428
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.104 - 1.500
R-factor	0.1584
Rwork	0.157
R-free	0.18800
Starting model (for MR)	3ebg
RMSD bond length	0.016
RMSD bond angle	1.639
Data scaling software	Aimless (0.1.27)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.590	1.630
High resolution limit [Å]	1.500	1.500
Rmerge	0.098	1.067
Rpim	0.027	0.308
Total number of observations	1701152	72529
Number of reflections	152905
<I/σ(I)>	19.4	2.5
Completeness [%]	99.6	97
Redundancy	13.3	11.9
CC(1/2)	0.999	0.738

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	22% (v/v) PEG 8000, 10% (v/v) glycerol, 0.1 M Tris pH 8.5, 0.2 M MgCl2