9YC0

Plasmodium falciparum M17 aminopeptidase (PfA-M17) bound to inhibitor 3ab (MIPS3413)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95373
Spacegroup name	P 21 21 21
Unit cell lengths	173.729, 176.510, 231.308
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.420 - 2.370
R-factor	0.2212
Rwork	0.218
R-free	0.27080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.423
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.710	2.230
High resolution limit [Å]	2.190	2.190
Rmerge	0.438	2.769
Rmeas	0.480	3.050
Rpim	0.195	1.259
Number of reflections		89264
<I/σ(I)>	3.2	0.5
Completeness [%]	99.4	88.2
Redundancy	6	5.7
CC(1/2)	0.976	0.304

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	30-40% PEG400, 0.1 M Tris pH 7.5-8.5, 0.2 M Li2SO4