8CHQ

The FK1 domain of FKBP51 in complex with (1S,5S,6R)-10-((S)-3,5-dichloro-N-methylphenylsulfonimidoyl)-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	42.350, 54.651, 56.650
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.363 - 1.010
Rwork	0.149
R-free	0.16610
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.683
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]	42.350	42.350	1.030
High resolution limit [Å]	1.010	5.530	1.010
Rmerge	0.029	0.019	0.620
Rmeas	0.034	0.022	0.723
Rpim	0.017	0.011	0.368
Number of reflections	68384	508	3255
<I/σ(I)>	25.4
Completeness [%]	98.4
Redundancy	7.1	6.7	7
CC(1/2)	1.000	0.999	0.836

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	30% PEG3350, 0.2 M ammonium acetate, 0.1M HEPES-NaOH pH 7.5