6JWW

Crystal structure of Plasmodium falciparum HPPK-DHPS S436F/A437G/A613T triple mutant with STZ-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	2012-11-28
Detector	ADSC QUANTUM 315
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	99.627, 136.122, 138.853
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.750
R-factor	0.208
Rwork	0.205
R-free	0.23410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jwq
RMSD bond length	0.009
RMSD bond angle	1.485
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	30.000	2.850
High resolution limit [Å]	2.750	5.920	2.750
Rmerge	0.060	0.017	0.397
Total number of observations	244622
Number of reflections	43071	4201	4201
<I/σ(I)>	13.2
Completeness [%]	85.4	79.1	84.2
Redundancy	5.7	5.6	5.8

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