6KCM

Crystal structure of Plasmodium falciparum HPPK-DHPS S436F/A437G/A613S with pterin and p-hydrobenzoate

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	100.471, 136.362, 139.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.300
R-factor	0.1975
Rwork	0.194
R-free	0.22630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jwr
RMSD bond length	0.011
RMSD bond angle	1.423
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

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	0.039	0.011	0.391
Rmeas	0.043	0.013	0.452
Rpim	0.020	0.006	0.224
Total number of observations	379660
Number of reflections	83279	8835	7423
<I/σ(I)>	16.7
Completeness [%]	98.1	99.4	88.1
Redundancy	4.6	4.8	3.7
CC(1/2)		0.999	0.901

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