4R5X

Structure of the m1 alanylaminopeptidase from malaria complexed with a hydroxamic acid-based inhibitor

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	2013-03-13
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	75.447, 109.066, 117.649
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.390 - 1.850
R-factor	0.1644
Rwork	0.162
R-free	0.20410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.132
Data reduction software	MOSFLM
Data scaling software	Aimless (0.2.4)
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.390	46.390	1.890
High resolution limit [Å]	1.850	9.430	1.850
Rmerge	0.356	0.038	0.038
Total number of observations		35830	290480
Number of reflections	83514
<I/σ(I)>	35.9	255.6	2.4
Completeness [%]	100.0	99.3	100
Redundancy	61.2	48.9	61.3

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, vapor diffusion, hanging drop, temperature 298K