5Y1Q

Crystal structure of Plasmodium falciparum aminopeptidase N in complex with (S)-2-(3-(3-chlorobenzyl)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	2016-06-05
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	76.128, 109.609, 113.138
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.810 - 2.140
R-factor	0.1674
Rwork	0.165
R-free	0.21900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x2u
RMSD bond length	0.017
RMSD bond angle	1.787
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]	24.810	25.000	2.220
High resolution limit [Å]	2.140	4.600	2.140
Rmerge	0.061	0.055	0.128
Rmeas	0.066	0.060	0.138
Rpim	0.025	0.023	0.052
Number of reflections	53069		5233
<I/σ(I)>	27.4		12.4
Completeness [%]	99.9	100	100
Redundancy	7	6.8	7
CC(1/2)	0.998	0.996	0.992

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