4DRP

Evaluation of Synthetic FK506 Analogs as Ligands for the FK506-Binding Proteins 51 and 52: Complex of FKBP51 with 2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(2-((1R,2S)-2-ethyl-1-hydroxy-cyclohexyl)-2-oxoacetyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetic acid from cocrystallization

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-03-06
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.900
Spacegroup name	P 21 21 21
Unit cell lengths	49.913, 56.563, 57.589
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.800
R-factor	0.2221
Rwork	0.220
R-free	0.26090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3o5q
RMSD bond length	0.013
RMSD bond angle	1.472
Data scaling software	SCALA (3.2.25)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.386	25.386	1.890
High resolution limit [Å]	1.792	5.670	1.790
Rmerge	0.062	0.034	0.190
Total number of observations		1752	4333
Number of reflections	15448
<I/σ(I)>	12.4	15.8	3.9
Completeness [%]	97.5	97.2	84
Redundancy	3.3	3.1	2.3

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