4JFJ

Increasing the Efficiency Efficiency of Ligands for the FK506-Binding Protein 51 by Conformational Control: Complex of FKBP51 with compound (1S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2010-08-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.93927
Spacegroup name	P 21 21 21
Unit cell lengths	42.337, 54.407, 56.556
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.830 - 1.080
R-factor	0.1455
Rwork	0.144
R-free	0.16890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.559
Data scaling software	SCALA (3.3.15)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	56.556	25.091	1.140
High resolution limit [Å]	1.080	3.420	1.080
Rmerge		0.026	0.415
Total number of observations		5832	27882
Number of reflections	55919
<I/σ(I)>	12.9	22.1	1.9
Completeness [%]	98.7	88.1	99.6
Redundancy	3.5	3.4	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	293	37.5% PEG3350, 0.1 M NH4OAc, 0.1 M HEPES pH 7.5, 10% DMSO, vapor diffusion, temperature 293K