3NXT

Preferential Selection of Isomer Binding from Chiral Mixtures: Alternate Binding Modes Observed for the E-and Z-isomers of a Series of 5-substituted 2,4-diaminofuro[2m,3-d]pyrimidines as Ternary Complexes with NADPH and Human Dihydrofolate Reductase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	200
Detector technology	CCD
Collection date	2008-12-06
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.975
Spacegroup name	H 3
Unit cell lengths	84.417, 84.417, 77.552
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	26.600 - 1.700
R-factor	0.18378
Rwork	0.182
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	17u0
RMSD bond length	0.028
RMSD bond angle	2.653
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0088)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	26.600	1.800
High resolution limit [Å]	1.700	1.700
Rmerge	0.042	0.100
Number of reflections	21524
<I/σ(I)>	34.7	16.5
Completeness [%]	99.9	100
Redundancy	9.3	9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.9	298	100 mM K2PO4, 60% saturated ammonium sulfate, 3% v/v ethanol, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 298K