6KPR

Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with B12155 inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Temperature [K]	123
Detector technology	CCD
Collection date	2016-10-14
Detector	ADSC QUANTUM 315
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	57.902, 156.504, 165.484
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.988 - 2.100
Rwork	0.195
R-free	0.24110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dp3
RMSD bond length	0.011
RMSD bond angle	1.715
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.180
High resolution limit [Å]	2.100	4.520	2.100
Rmerge	0.056	0.027	0.449
Rmeas	0.061	0.029	0.490
Rpim	0.024	0.012	0.193
Total number of observations	549882
Number of reflections	88221	9290	8456
<I/σ(I)>	14.4
Completeness [%]	99.1	99.2	96.5
Redundancy	6.2	6.2	6
CC(1/2)		0.999	0.931

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		298	NaOAc, NH2OAc, PEG 4000