5Y1R

Crystal structure of Plasmodium falciparum aminopeptidase N in complex with (S)-N-hydroxy-4-methyl-2-(3-( o-tolyl)ureido)pentanamide

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	2016-06-08
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	74.510, 109.320, 112.695
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.680 - 1.690
R-factor	0.1624
Rwork	0.161
R-free	0.19540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x2u
RMSD bond length	0.022
RMSD bond angle	2.081
Data reduction software	DENZO (2.3.1)
Data scaling software	SCALEPACK (2.2.0)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	24.680	25.000	1.750
High resolution limit [Å]	1.690	3.640	1.690
Rmerge	0.034	0.028	0.082
Number of reflections	103028		9995
<I/σ(I)>	46.6		16.92
Completeness [%]	99.5	99.9	98.4
Redundancy	5.9	5.9	5.8
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, pH 8.5, 0.2M Magnesium chloride, 24% PEG 2000