4DRM

EVALUATION OF SYNTHETIC FK506 ANALOGS AS LIGANDS FOR FKBP51 AND FKBP52: COMPLEX OF FKBP51 WITH {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1S,2R)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid

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	2010-04-10
Detector	ADSC QUANTUM 210
Wavelength(s)	0.933
Spacegroup name	P 21 21 21
Unit cell lengths	42.162, 55.272, 56.822
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.480
R-factor	0.1776
Rwork	0.176
R-free	0.20820
Structure solution method	isomorphous apo structure
Starting model (for MR)	3o5q
RMSD bond length	0.015
RMSD bond angle	1.604
Data scaling software	SCALA (3.2.25)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.162	42.162	1.560
High resolution limit [Å]	1.480	4.670	1.480
Rmerge	0.066	0.041	0.477
Total number of observations		2535	10727
Number of reflections	22844
<I/σ(I)>	11.3	11.7	1.5
Completeness [%]	99.5	98.9	97.1
Redundancy	3.5	3.2	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