4R7M

Structure of the m17 leucyl aminopeptidase from malaria complexed with a hydroxamic acid-based inhibitor

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	2014-03-06
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95370
Spacegroup name	P 21 21 21
Unit cell lengths	172.560, 175.590, 225.480
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.010 - 2.850
R-factor	0.2401
Rwork	0.237
R-free	0.29090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kqz
RMSD bond length	0.003
RMSD bond angle	0.685
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]	36.010	36.010	2.900
High resolution limit [Å]	2.850	15.350	2.850
Rmerge	0.229	0.066	0.676
Number of reflections	144105
<I/σ(I)>	3.4	5.3	1.3
Completeness [%]	91.2	76.4	94.1
Redundancy	2.4	2.6	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	40% (v/v) PEG 400, 0.1 M Tris pH 8.5, 0.2 M Li2SO4, 1 mM TCEP, vapor diffusion, hanging drop, temperature 298K