6A2L

Crystal structure of quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum DHFR-TS complexed with BT1, 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	2010-11-04
Detector	ADSC QUANTUM 315
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	58.541, 157.166, 165.526
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.190 - 2.380
R-factor	0.1995
Rwork	0.197
R-free	0.25500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1j3k
RMSD bond length	0.012
RMSD bond angle	1.580
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	2.470
High resolution limit [Å]	2.380	5.120	2.380
Rmerge	0.045	0.028	0.253
Total number of observations	236037
Number of reflections	58781	5871	5913
<I/σ(I)>	21.6
Completeness [%]	94.5	89.2	97.1
Redundancy	4	4.2	3.8

Crystallization Conditions

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