4R5T

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	2013-06-12
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.95369
Spacegroup name	P 21 21 21
Unit cell lengths	75.193, 109.587, 118.490
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.842 - 1.980
R-factor	0.185
Rwork	0.183
R-free	0.22780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ebg
Data reduction software	MOSFLM
Data scaling software	Aimless (0.1.27)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.600	37.600	2.030
High resolution limit [Å]	1.980	9.280	1.980
Rmerge	0.169	0.020	0.020
Total number of observations		13324	74660
Number of reflections	68739
<I/σ(I)>	12.7	32.9	1.6
Completeness [%]	99.7	98.7	97
Redundancy	20.6	17.4	16.8

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