3QGT

Crystal structure of Wild-type PfDHFR-TS COMPLEXED WITH NADPH, dUMP AND PYRIMETHAMINE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	Cu FINE FOCUS
Temperature [K]	100
Detector technology	CCD
Collection date	2004-08-29
Detector	Nonius Kappa CCD
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	56.096, 154.436, 164.005
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.620 - 2.300
Rwork	0.222
R-free	0.25960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1j3i
RMSD bond length	0.007
RMSD bond angle	1.400
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.082	0.056	0.468
Number of reflections	63667
<I/σ(I)>	16.027	34.38	2.34
Completeness [%]	99.3	99.8	96

Crystallization Conditions

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