6A2M

Crystal structure of wild type Plasmodium falciparum DHFR-TS complexed with BT2, 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	2013-03-27
Detector	ADSC QUANTUM 315
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	58.480, 157.278, 165.742
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.200
R-factor	0.1936
Rwork	0.191
R-free	0.24260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1j3i
RMSD bond length	0.011
RMSD bond angle	1.508
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	2.280
High resolution limit [Å]	2.200	4.730	2.200
Rmerge	0.034	0.016	0.288
Total number of observations	338494
Number of reflections	77583	8221	7007
<I/σ(I)>	20.8
Completeness [%]	98.8	99.3	90.6
Redundancy	4.4	4.4	3.4

Crystallization Conditions

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