5DIU

The Fk1 domain of FKBP51 in complex with the new synthetic ligand 2-(3-((R)-1-((S)-1-((S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl)piperidine-2-carboxamido)-3-(3,4-dimethoxyphenyl)propyl)phenoxy)acetic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-12-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.03679
Spacegroup name	P 21 21 21
Unit cell lengths	45.029, 48.414, 56.852
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.300
R-factor	0.1462
Rwork	0.144
R-free	0.18520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3o5q
RMSD bond length	0.025
RMSD bond angle	2.374
Data reduction software	XDS (September 26, 2012)
Data scaling software	SCALA (3.3.16)
Phasing software	MOLREP (10.2.35)
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.414	48.414	1.370
High resolution limit [Å]	1.301	4.110	1.300
Rmerge		0.029	1.043
Rmeas	0.060
Rpim	0.020	0.011	0.431
Total number of observations	259151	8779	32163
Number of reflections	31101
<I/σ(I)>	15.7	51	1.7
Completeness [%]	99.5	99.7	97
Redundancy	8.3	7.9	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	10 % PEG-3350, 0.2 M NH4-acetate and 0.1 M HEPES-NaOH pH 7.5