6A2P

Crystal structure of quadruple mutant (N51I+C59R+S108N+I164L) 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	2011-11-04
Detector	ADSC QUANTUM 315
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	59.243, 158.900, 167.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.280 - 2.600
R-factor	0.2094
Rwork	0.206
R-free	0.26710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1j3k
RMSD bond length	0.016
RMSD bond angle	1.908
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	2.690
High resolution limit [Å]	2.600	5.590	2.600
Rmerge	0.078	0.050	0.396
Total number of observations	153889
Number of reflections	46152	4920	4534
<I/σ(I)>	17.6
Completeness [%]	93.8	94.2	93.1
Redundancy	3.3	4.2	3.1

Crystallization Conditions

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