6JWT

Crystal structure of Plasmodium falciparum HPPK-DHPS S436F/A437G/A613T triple mutant with Pteroate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-07-29
Detector	ADSC QUANTUM 315
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	100.627, 136.597, 138.518
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.260 - 2.560
R-factor	0.2005
Rwork	0.196
R-free	0.24300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jwq
RMSD bond length	0.006
RMSD bond angle	1.512
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.650
High resolution limit [Å]	2.560	5.510	2.560
Rmerge	0.049	0.020	0.358
Total number of observations	366757
Number of reflections	61202	6475	5474
<I/σ(I)>	11.8
Completeness [%]	98.5	99.1	89.7
Redundancy	6	5.7	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	9	298	0.1 M bicine buffer pH 9.0, 0.5-0.6 M Ca acetate and 20%w/v PEG4000