5DIV

The Fk1 domain of FKBP51 in complex with the new synthetic ligand (S)-N-(1-carbamoylcyclopentyl)-1-((S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl)piperidine-2-carboxamide

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 63
Unit cell lengths	82.160, 82.160, 50.194
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 1.650
R-factor	0.2626
Rwork	0.261
R-free	0.29670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.513
Data reduction software	XDS (January 10, 2014)
Data scaling software	Aimless (0.1.27)
Phasing software	MOLREP (11.0.05)
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.080	41.080	1.680
High resolution limit [Å]	1.650	9.040	1.650
Rmerge	0.077	0.049	0.922
Rpim	0.038	0.024	0.577
Total number of observations	111865	771	3118
Number of reflections	23142
<I/σ(I)>	12.1	32.1	1.3
Completeness [%]	99.1	97.1	89.6
Redundancy	4.8	5.1	3
CC(1/2)	0.998	0.997	0.559

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	16 % PEG-3350, 0.2 M NH4-acetate and 0.1 M HEPES-NaOH pH 7.5