5Y1K

Crystal structure of Plasmodium falciparum aminopeptidase N in complex with (S)-2-(3-(2-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	2016-06-03
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	74.275, 109.254, 111.884
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.710 - 1.810
R-factor	0.1716
Rwork	0.170
R-free	0.21300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x2u
RMSD bond length	0.019
RMSD bond angle	1.881
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]	23.710	24.000	1.870
High resolution limit [Å]	1.810	3.890	1.810
Rmerge	0.050	0.040	0.210
Rmeas	0.055	0.045	0.231
Rpim	0.022	0.018	0.095
Number of reflections	83333		8080
<I/σ(I)>	25.6		8.11
Completeness [%]	99.9	99.4	100
Redundancy	6	5.9	5.8
CC(1/2)	0.998	0.998	0.984

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