6KP2

Quadruple mutant plasmodium falciparum dihydrofolate reductase complexed with B10042

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	2016-10-15
Detector	ADSC QUANTUM 315
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	56.995, 155.944, 165.340
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.199 - 1.973
Rwork	0.173
R-free	0.21290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dp3
RMSD bond length	0.013
RMSD bond angle	1.807
Data reduction software	HKL-2000
Data scaling software	HKL-2000
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	0.032	0.026	0.161
Rmeas	0.038	0.030	0.188
Rpim	0.020	0.016	0.096
Total number of observations	391373
Number of reflections	104189	10826	10273
<I/σ(I)>	19.8
Completeness [%]	99.7	98.7	99.9
Redundancy	3.8	3.5	3.8
CC(1/2)		0.998	0.979

Crystallization Conditions

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