6SAF

The Fk1 domain of FKBP51 in complex with (S)-(R)-3-(3,4-dimethoxyphenyl)-1-(3-(2-morpholinoethoxy)phenyl)propyl 1-((1R,4aR,8aR)-4-oxodecahydronaphthalene-1-carbonyl)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	2015-02-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97857
Spacegroup name	P 21 21 21
Unit cell lengths	42.555, 50.334, 62.776
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.050
R-factor	0.194
Rwork	0.190
R-free	0.27310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdbid 3O5Q
RMSD bond length	0.014
RMSD bond angle	1.857
Data reduction software	XDS (VERSION January 10, 2014)
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP (11.0.05)
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.270	50.334	2.160
High resolution limit [Å]	2.050	6.480	2.050
Rmerge		0.036	0.597
Rmeas	0.072	0.041	0.660
Rpim	0.031	0.019	0.278
Total number of observations	47289	1461	6794
Number of reflections	8890	331	1253
<I/σ(I)>	13.3	34.1	2.5
Completeness [%]	99.7	98.8	99.6
Redundancy	5.3	4.4	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	28 % PEG-3350, 0.2 M NH4-acetate and 0.1 M HEPES-NaOH pH 7.5