4R5V

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	2014-03-13
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	75.222, 109.593, 118.698
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.513 - 2.100
R-factor	0.1832
Rwork	0.181
R-free	0.22190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ebg
RMSD bond length	0.003
RMSD bond angle	0.737
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]	46.590	46.590	2.160
High resolution limit [Å]	2.100	8.910	2.100
Rmerge	0.201	0.013	0.013
Number of reflections	57652
<I/σ(I)>	12.6	48.1	2.2
Completeness [%]	99.5	99.4	98.9
Redundancy	11.2	9.4	11.4

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