8CHM

Human FKBP12 in complex with (1S,5S,6R)-10-((S)-(3,5-dichlorophenyl)sulfinyl)-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	35.592, 40.081, 91.212
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.648 - 1.120
Rwork	0.130
R-free	0.14550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.878
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]	45.648	45.610	1.140
High resolution limit [Å]	1.120	6.130	1.120
Rmerge	0.026	0.029	0.096
Rmeas	0.030	0.034	0.111
Rpim	0.015	0.017	0.056
Number of reflections	50936	382	2476
<I/σ(I)>	30.7
Completeness [%]	99.7
Redundancy	7	6.1	7.2
CC(1/2)	0.999	0.999	0.996

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	2.1 M ammonium sulfate, 0.2 M cadmium chloride, 0.1M HEPES-NaOH pH 7.5