8CHN

The FK1 domain of FKBP51 in complex with (1S,5S,6R)-10-((S)-(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	42.220, 54.047, 56.085
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.948 - 0.990
Rwork	0.189
R-free	0.19670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.884
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]	42.220	42.220	1.010
High resolution limit [Å]	0.990	5.420	0.990
Rmerge	0.037	0.024	0.852
Rmeas	0.043	0.027	1.003
Rpim	0.022	0.013	0.524
Number of reflections	71936	523	3517
<I/σ(I)>	18
Completeness [%]	99.8
Redundancy	6.9	6.8	6.6
CC(1/2)	0.999	0.999	0.683

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