6A2K

Crystal structure of wild type Plasmodium falciparum DHFR-TS complexed with BT1, 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	2010-11-04
Detector	ADSC QUANTUM 315
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	56.287, 154.246, 163.624
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.830 - 2.380
R-factor	0.1946
Rwork	0.192
R-free	0.24810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1j3i
RMSD bond length	0.013
RMSD bond angle	1.696
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	2.470
High resolution limit [Å]	2.380	5.120	2.380
Rmerge	0.066	0.041	0.337
Total number of observations	307306
Number of reflections	57573	6016	5675
<I/σ(I)>	15.9
Completeness [%]	98.4	97.4	98.4
Redundancy	5.3	5.5	5

Crystallization Conditions

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