5Y1S

Crystal structure of Plasmodium falciparum aminopeptidase N in complex with (S)-2-(3-(3,4-dimethylbenzyl)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	2016-06-11
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	74.699, 109.405, 112.991
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.683 - 1.660
R-factor	0.1683
Rwork	0.167
R-free	0.20120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x2u
RMSD bond length	0.021
RMSD bond angle	2.077
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]	20.000	20.000	1.720
High resolution limit [Å]	1.660	3.570	1.660
Rmerge	0.077	0.075	0.272
Rmeas	0.085	0.084	0.295
Rpim	0.035	0.037	0.113
Total number of observations	649321
Number of reflections	103824	10075	10076
<I/σ(I)>	19.5
Completeness [%]	94.8	88.3	93.3
Redundancy	6.3	5	6.5
CC(1/2)		0.990	0.966

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