5Y1H

Crystal structure of Plasmodium falciparum aminopeptidase N in complex with (S)-2-(3-(2,4-difluorobenzyl)ureido)-N-hydroxy-4-methylpentanamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2016-05-28
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	74.564, 109.241, 112.518
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.660 - 1.730
R-factor	0.1632
Rwork	0.161
R-free	0.20130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x2u
RMSD bond length	0.021
RMSD bond angle	1.992
Data reduction software	DENZO (2.3.1)
Data scaling software	SCALEPACK (2.2.0)
Refinement software	REFMAC (5.8.0135 : 01/10/15)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	24.660	25.000	1.790
High resolution limit [Å]	1.730	3.720	1.730
Rmerge	0.046	0.045	0.105
Number of reflections	96409		9467
<I/σ(I)>	41		16.28
Completeness [%]	99.9	99.8	100
Redundancy	14.1	14.2	13.6
CC(1/2)	0.999		0.995

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	0.1M Tris pH8.5, 0.2M magnesium chloride, 24%PEG2000