5OBK

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-02-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97857
Spacegroup name	P 21 21 21
Unit cell lengths	41.819, 54.915, 56.745
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.000
R-factor	0.1198
Rwork	0.119
R-free	0.13560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdbid 3O5Q
RMSD bond length	0.014
RMSD bond angle	1.790
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.462	33.665	1.050
High resolution limit [Å]	0.940	3.160	1.000
Rmerge		0.037	0.292
Rmeas	0.045	0.042	0.362
Rpim	0.021	0.020	0.208
Number of reflections	68012
<I/σ(I)>	17.6	14.3	2.6
Completeness [%]	95.4	99.1	74.7
Redundancy	3.9	4.2	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	30 % PEG-3350, 0.2 M NH4-acetate and 0.1 M HEPES-NaOH pH 7.5