5DIT

The Fk1 domain of FKBP51 in complex with the new synthetic ligand (1R)-3-(3,4-dimethoxyphenyl)-1-f3-[2-(morpholin-4-yl)ethoxy]phenylgpropyl(2S)-1-[(2S,3R)-2-cyclohexyl-3-hydroxybutanoyl]piperidine-2-carboxylate

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	2014-07-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97895
Spacegroup name	P 21 21 21
Unit cell lengths	43.371, 50.220, 61.811
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.250
R-factor	0.2142
Rwork	0.211
R-free	0.28410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.437
Data reduction software	XDS (January 10, 2014)
Data scaling software	Aimless (0.1.27)
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.370	43.370	2.320
High resolution limit [Å]	2.250	8.990	2.250
Rmerge	0.101	0.063	0.677
Rpim	0.048	0.033	0.323
Total number of observations	35482	540	3134
Number of reflections	6805
<I/σ(I)>	10.4	23.4	2.4
Completeness [%]	99.4	98.4	95.9
Redundancy	5.2	4.1	5.3
CC(1/2)	0.997	0.995	0.811

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	22 % PEG-3350, 0.2 M NH4-acetate and 0.1 M HEPES-NaOH pH 7.5