6JWZ

Crystal structure of Plasmodium falciparum HPPK-DHPS S436F/A437G/A613S triple mutant with SDX-DHP

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	2013-03-29
Detector	ADSC QUANTUM 315
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	100.198, 136.826, 138.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.570 - 2.950
R-factor	0.2003
Rwork	0.194
R-free	0.25490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jwq
RMSD bond length	0.005
RMSD bond angle	1.304
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	3.060
High resolution limit [Å]	2.950	6.340	2.950
Rmerge	0.056	0.030	0.383
Total number of observations	178346
Number of reflections	40148	4213	3814
<I/σ(I)>	13.7
Completeness [%]	98.7	97.9	95.9
Redundancy	4.4	4.6	3.9

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