6A2N

Crystal structure of quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum DHFR-TS complexed with BT2, 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	59.706, 157.107, 166.426
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.450
R-factor	0.2077
Rwork	0.203
R-free	0.29130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1j3k
RMSD bond length	0.012
RMSD bond angle	1.604
Data reduction software	HKL-2000
Data scaling software	HKL-2000
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	2.540
High resolution limit [Å]	2.450	5.270	2.450
Rmerge	0.050	0.024	0.405
Total number of observations	250897
Number of reflections	54414	6093	5161
<I/σ(I)>	12.6
Completeness [%]	93.4	98.7	90.3
Redundancy	4.6	5.6	4.3

Crystallization Conditions

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