4JFI

Increasing the Efficiency Efficiency of Ligands for the FK506-Binding Protein 51 by Conformational Control: Complex of FKBP51 with compound 1-[(9S,13R,13aR)-1,3-dimethoxy-8-oxo-5,8,9,10,11,12,13,13a-octahydro-6H-9,13-epiminoazocino[2,1-a]isoquinolin-14-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2008-07-16
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	42.051, 54.192, 55.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.050
R-factor	0.1382
Rwork	0.137
R-free	0.15800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.025
RMSD bond angle	2.190
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.984	27.984	1.110
High resolution limit [Å]	1.050	3.320	1.050
Rmerge	0.061	0.036	0.402
Total number of observations		10077	24107
Number of reflections	57507
<I/σ(I)>	16.2	15.9	1.7
Completeness [%]	95.3	94.2	72.9
Redundancy	5.5	5.1	3.8

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