8CHJ

Human FKBP12 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 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-17
Detector	DECTRIS PILATUS3 S 2M
Wavelength(s)	0.918400
Spacegroup name	P 1 21 1
Unit cell lengths	48.716, 80.120, 66.895
Unit cell angles	90.00, 91.07, 90.00

Refinement procedure

Resolution	48.755 - 1.697
Rwork	0.183
R-free	0.20470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.664
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]	48.755	48.710	1.730
High resolution limit [Å]	1.697	8.980	1.700
Rmerge	0.071	0.035	1.007
Rmeas	0.084	0.043	1.193
Rpim	0.045	0.024	0.634
Number of reflections	56711	406	2895
<I/σ(I)>	13.2
Completeness [%]	99.7
Redundancy	6.7	5.4	6.5
CC(1/2)	0.999	0.998	0.711

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.32M Na-K tartrate, 0.2 M ammonium citrate, 0.1M MES pH 6.5