6KP7

Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with B12154

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	57.885, 156.288, 165.288
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.110 - 1.970
Rwork	0.194
R-free	0.23260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dp3
RMSD bond length	0.012
RMSD bond angle	1.772
Data reduction software	DENZO
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	2.040
High resolution limit [Å]	1.970	4.240	1.970
Rmerge	0.055	0.036	0.435
Rmeas	0.060	0.040	0.480
Rpim	0.024	0.016	0.201
Total number of observations	627739
Number of reflections	105672	11079	9616
<I/σ(I)>	14.3
Completeness [%]	98.8	98.7	91
Redundancy	5.9	5.7	5.3
CC(1/2)		0.998	0.916

Crystallization Conditions

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