4DRK

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

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	2005-08-09
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9757
Spacegroup name	P 21 21 21
Unit cell lengths	56.161, 62.291, 69.676
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.500
R-factor	0.1675
Rwork	0.166
R-free	0.19950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3o5q
RMSD bond length	0.014
RMSD bond angle	1.579
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.19)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.438	30.406	1.580
High resolution limit [Å]	1.500	4.740	1.500
Rmerge	0.085	0.041	0.381
Total number of observations		9141	35347
Number of reflections	39769
<I/σ(I)>	14.8	11	2
Completeness [%]	99.7	99.6	98.7
Redundancy	6.5	6.6	6.2

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