4JFM

Increasing the Efficiency Efficiency of Ligands for the FK506-Binding Protein 51 by Conformational Control: Complex of FKBP51 with 2-(3,4-dimethoxyphenoxy)ethyl (2S)-1-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]piperidine-2-carboxylate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-07-03
Detector	PSI PILATUS 6M
Wavelength(s)	0.97157
Spacegroup name	P 21 21 21
Unit cell lengths	42.155, 54.497, 56.418
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.020
R-factor	0.149
Rwork	0.148
R-free	0.17050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.026
RMSD bond angle	2.075
Data scaling software	SCALA (3.3.16)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.197	42.155	1.080
High resolution limit [Å]	1.020	3.240	1.020
Rmerge		0.062	0.457
Total number of observations		26425	38516
Number of reflections	56261
<I/σ(I)>	21.2	8.2	1.6
Completeness [%]	85.3	99.3	49.7
Redundancy	11.7	11.6	8.2

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