8CHR

The FK1 domain of FKBP51 in complex with (1S,5S,6R)-10-((R)-(3,5-dichlorophenyl)sulfonimidoyl)-3-(pyridin-2-ylmethyl)-5-vinyl-3,10-diazabicyclo[4.3.1]decan-2-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-10
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.918400
Spacegroup name	P 21 21 21
Unit cell lengths	42.128, 54.222, 56.011
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.988 - 1.100
Rwork	0.159
R-free	0.19230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.893
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0403)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.130	42.130	1.120
High resolution limit [Å]	1.100	6.020	1.100
Rmerge	0.047	0.023	1.104
Rmeas	0.055	0.026	1.289
Rpim	0.028	0.013	0.656
Number of reflections	52812	386	2555
<I/σ(I)>	16
Completeness [%]	100.0
Redundancy	7.1	6.6	7.2
CC(1/2)	1.000	1.000	0.632

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	32% PEG3350, 0.2 M ammonium acetate, 0.1M HEPES-NaOH pH 7.5