4W9P

The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1S)-1,2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-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	2013-04-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97949
Spacegroup name	C 1 2 1
Unit cell lengths	73.179, 50.674, 69.228
Unit cell angles	90.00, 115.65, 90.00

Refinement procedure

Resolution	30.000 - 1.500
R-factor	0.1724
Rwork	0.171
R-free	0.20750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3o5q
RMSD bond length	0.013
RMSD bond angle	1.718
Data reduction software	XDS
Data scaling software	Aimless (0.1.27)
Phasing software	MOLREP (10.2.35)
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.190	40.190	1.530
High resolution limit [Å]	1.500	8.220	1.500
Rmerge	0.074	0.035	0.702
Rpim	0.044	0.019	0.420
Total number of observations	133633	918	6072
Number of reflections	35929
<I/σ(I)>	10.1	30.9	1.7
Completeness [%]	97.9	98	91.1
Redundancy	3.7	3.7	3.7
CC(1/2)	0.997	0.998	0.529

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	34 % PEG-3350, 0.2 M NH4-acetate and 0.1 M HEPES-NaOH pH 7.5