6A2O

Crystal structure of wild type Plasmodium falciparum DHFR-TS complexed with BT3, NADPH, and dUMP

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	2013-03-27
Detector	ADSC QUANTUM 315
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	57.561, 157.172, 165.614
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.410 - 2.350
R-factor	0.1944
Rwork	0.189
R-free	0.24530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1j3i
RMSD bond length	0.012
RMSD bond angle	1.626
Data reduction software	HKL-2000
Data scaling software	HKL-2000
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	2.430
High resolution limit [Å]	2.350	5.060	2.350
Rmerge	0.044	0.020	0.390
Total number of observations	326653
Number of reflections	61346	6646	5275
<I/σ(I)>	15.9
Completeness [%]	96.8	99	84.7
Redundancy	5.3	5.4	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	4.5	297	PEG 4000, NH4OAc