4W9Q

The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-ethyl-3,10-diazabicyclo[4.3.1]decan-2-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2010-08-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.8
Spacegroup name	P 21 21 21
Unit cell lengths	42.044, 54.638, 56.779
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.080
R-factor	0.1518
Rwork	0.151
R-free	0.16920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3o5q
RMSD bond length	0.010
RMSD bond angle	1.720
Data reduction software	XDS
Data scaling software	SCALA (3.2.25)
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	56.779	56.779	1.140
High resolution limit [Å]	1.080	3.410	1.080
Rmerge	0.062	0.042	0.350
Rmeas	0.072
Rpim	0.037	0.027	0.204
Total number of observations	192898	6545	28109
Number of reflections	53393
<I/σ(I)>	10.5	27.1	3.2
Completeness [%]	94.2	98.4	91.5
Redundancy	3.6	3.4	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	37 % PEG-3350, 8 % DMSO, 2 mM ligand, 0.2 M NH4-acetate and 0.1 M HEPES-NaOH pH 7.5