4W9O

The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1R)-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	72.704, 50.586, 68.953
Unit cell angles	90.00, 115.54, 90.00

Refinement procedure

Resolution	30.000 - 1.270
R-factor	0.1413
Rwork	0.139
R-free	0.17750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3o5q
RMSD bond length	0.010
RMSD bond angle	1.526
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]	40.060	40.060	1.290
High resolution limit [Å]	1.270	6.960	1.270
Rmerge	0.061	0.032	0.636
Rpim	0.036	0.018	0.385
Total number of observations	219497	1485	10023
Number of reflections	59102
<I/σ(I)>	10.5	36.5	1.9
Completeness [%]	99.3	99.6	96.1
Redundancy	3.7	3.8	3.6
CC(1/2)	0.999	0.998	0.636

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