4TX0

The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-(2-methoxyethoxy)-3-(2-methoxyethyl)-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	2014-02-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97857
Spacegroup name	P 21 21 21
Unit cell lengths	41.821, 54.872, 56.665
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.030
R-factor	0.1296
Rwork	0.129
R-free	0.14930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3o5p
RMSD bond length	0.022
RMSD bond angle	2.127
Data reduction software	XSCALE
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]	56.670	56.670	1.050
High resolution limit [Å]	1.030	5.550	1.030
Rmerge	0.057	0.052	0.577
Rpim	0.025	0.023	0.334
Total number of observations	379540	3052	9352
Number of reflections	63589
<I/σ(I)>	16	39.5	2.1
Completeness [%]	97.6	99.9	77.3
Redundancy	6	6	3.7
CC(1/2)	0.998	0.997	0.694

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	36 % PEG-3350, 0.2 M NH4-acetate and 0.1 M HEPES-NaOH pH 7.5