6JWS

Crystal structure of Plasmodium falciparum HPPK-DHPS A437G 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	2013-03-28
Detector	ADSC QUANTUM 315
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	100.909, 136.761, 138.958
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.580 - 2.300
R-factor	0.1918
Rwork	0.187
R-free	0.23260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jwq
RMSD bond length	0.006
RMSD bond angle	1.291
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]	30.000	30.000	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.042	0.013	0.357
Total number of observations	496348
Number of reflections	85609	8943	8360
<I/σ(I)>	17.9
Completeness [%]	99.6	99.4	98.3
Redundancy	5.8	5.7	5.2

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