5ZNC

Plasmodium falciparum purine nucleoside phosphorylase in complex with quinine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-07-21
Detector	ADSC QUANTUM 210r
Wavelength(s)	1.000
Spacegroup name	P 3 2 1
Unit cell lengths	95.123, 95.123, 47.141
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	82.380 - 1.660
R-factor	0.1653
Rwork	0.164
R-free	0.19910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1sq6
RMSD bond length	0.023
RMSD bond angle	2.197
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	82.380	47.560	1.690
High resolution limit [Å]	1.660	9.080	1.660
Rmerge	0.054	0.036	0.200
Rmeas	0.057	0.039	0.211
Rpim	0.017	0.014	0.065
Number of reflections	29272	199	1311
<I/σ(I)>	27.7
Completeness [%]	99.3	94.5	89.3
Redundancy	10.7	8.2	9.7
CC(1/2)	0.999	0.998	0.987

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1M sodium citrate tribasic pH 5.6, 1.0M ammonium phosphate monobasic