5Y3I

Crystal structure of Plasmodium falciparum aminopeptidase N in complex with (S)-N-hydroxy-4-methyl-2-(3-(3-methylbenzyl)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	2016-06-04
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	74.436, 109.267, 112.504
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.730
R-factor	0.162
Rwork	0.160
R-free	0.19570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x2u
RMSD bond length	0.021
RMSD bond angle	2.010
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]	25.000	25.000	1.790
High resolution limit [Å]	1.730	3.720	1.730
Rmerge	0.032	0.025	0.083
Rmeas	0.035	0.028	0.090
Rpim	0.014	0.011	0.036
Total number of observations	602753
Number of reflections	95904	9799	9487
<I/σ(I)>	42.4
Completeness [%]	99.6	97.4	100
Redundancy	6.3	5.8	6.2
CC(1/2)		0.999	0.996

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% PEG 2000