6KOT

Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with B12128 and NADPH

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	2016-10-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	57.176, 156.175, 165.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.047 - 2.149
Rwork	0.194
R-free	0.24900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dp3
RMSD bond length	0.009
RMSD bond angle	1.702
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.230
High resolution limit [Å]	2.149	2.150
Rmerge	0.058	0.403
Rmeas	0.067
Rpim	0.033
Number of reflections	67136	70259
<I/σ(I)>	19.75
Completeness [%]	85.0	86.2
Redundancy	3.7	3.1
CC(1/2)		0.908

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	4.5	297	NaOAc, NH2OAc, PEG 4000