3O1E

Structure-function of Gemini derivatives with two different side chains at C-20, Gemini-0072 and Gemini-0097.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-12-11
Detector	ADSC QUANTUM 210
Wavelength(s)	0.93340
Spacegroup name	P 65 2 2
Unit cell lengths	65.842, 65.842, 263.718
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.790 - 2.500
R-factor	0.2088
Rwork	0.205
R-free	0.27150
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	1.257
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.6.1_357))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.590
High resolution limit [Å]	2.500	2.500
Number of reflections	12720
Completeness [%]	98.7	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	297	50 mM BIS-TRIS pH6.5, 1.6 M lithium sulfate, 50 mM magnesium sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 297K
1	VAPOR DIFFUSION, HANGING DROP	6.5	297	50 mM BIS-TRIS pH6.5, 1.6 M lithium sulfate, 50 mM magnesium sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 297K