4DRO

EVALUATION OF SYNTHETIC FK506 ANALOGS AS LIGANDS FOR FKBP51 AND FKBP52: COMPLEX OF FKBP51 WITH (1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl (2S)-1-{[(1R,2S)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidine-2-carboxylate

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	42.190, 54.785, 56.735
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.100
R-factor	0.1489
Rwork	0.148
R-free	0.17250
Structure solution method	isomorphous apo crystals
Starting model (for MR)	3o5q
RMSD bond length	0.013
RMSD bond angle	1.613
Data scaling software	SCALA (3.2.25)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.427	33.427	1.160
High resolution limit [Å]	1.099	3.470	1.100
Rmerge	0.067	0.046	0.353
Total number of observations		6045	25984
Number of reflections	54139
<I/σ(I)>	10.3	11.7	2.2
Completeness [%]	99.7	98	98.7
Redundancy	3.5	3.3	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