3NXY

Preferential Selection of Isomer Binding from Chiral Mixtures: Alernate Binding Modes Observed fro the E- and Z-isomers of a Series of 5-Substituted 2,4-Diaminofuro[2,3-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	84.424, 84.424, 77.348
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	53.150 - 1.900
R-factor	0.21718
Rwork	0.214
R-free	0.27033
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1u72
RMSD bond length	0.022
RMSD bond angle	2.097
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]	53.300
High resolution limit [Å]	1.900	1.900
Rmerge	0.278	0.033
Number of reflections	15398
<I/σ(I)>	5.3	0.6
Completeness [%]	100.0	100
Redundancy	5.6	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.9	287	100 mM K2PO4, 60 % saturated ammonium sulfate, 3% v/v ethanol, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 287K