4DRQ

Exploration of Pipecolate Sulfonamides as Binders of the FK506-Binding Proteins 51 and 52: Complex of FKBP51 with 2-(3-((R)-1-((S)-1-(3,5-dichlorophenylsulfonyl)piperidine-2-carbonyloxy)-3-(3,4-dimethoxy -phenyl)propyl)phenoxy)acetic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	CCD
Collection date	2010-02-20
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9116
Spacegroup name	P 21 21 21
Unit cell lengths	41.966, 54.641, 56.596
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.000
R-factor	0.1381
Rwork	0.138
R-free	0.15080
Structure solution method	isomorphous apo data
Starting model (for MR)	3o5q
RMSD bond length	0.012
RMSD bond angle	1.724
Data reduction software	DENZO
Data scaling software	SCALA (3.3.9)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.966	41.966	1.060
High resolution limit [Å]	1.000	3.170	1.000
Rmerge		0.020	0.285
Total number of observations		7782	36240
Number of reflections	70138
<I/σ(I)>	18.4	29.4	2.8
Completeness [%]	99.5	92.1	99
Redundancy	3.8	3.5	3.6

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