6JWR

Crystal structure of Plasmodium falciparum HPPK-DHPS wild type 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	2013-11-21
Detector	ADSC QUANTUM 315
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	97.726, 137.006, 138.409
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.600
R-factor	0.2154
Rwork	0.211
R-free	0.25420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jwq
RMSD bond length	0.010
RMSD bond angle	1.520
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]	30.000	30.000	2.690
High resolution limit [Å]	2.600	5.590	2.600
Rmerge	0.048	0.012	0.461
Rmeas	0.052	0.013	0.503
Rpim	0.021	0.005	0.198
Total number of observations	356489
Number of reflections	57513	6049	5387
<I/σ(I)>	17.5
Completeness [%]	99.3	99.3	94.3
Redundancy	6.2	6	6.1
CC(1/2)		1.000	0.935

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