3BXX

Binding of two substrate analogue molecules to dihydroflavonol 4-reductase alters the functional geometry of the catalytic site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2006-03-17
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9330
Spacegroup name	P 61 2 2
Unit cell lengths	174.943, 174.943, 290.167
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	75.810 - 2.900
R-factor	0.292
Rwork	0.288
R-free	0.36600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	2.331
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	75.810	75.810	3.060
High resolution limit [Å]	2.900	9.170	2.900
Rmerge	0.153	0.061	0.425
Total number of observations		25055	119891
Number of reflections	58753
<I/σ(I)>	4.1	5.7	1.7
Completeness [%]	100.0	99.8	100
Redundancy	14.3	11.9	14.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.9	293	NaCl 130 mM, 35% PEG 3350, 100 mM Hepes pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 293K