8CHK

Human FKBP12 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	2021-09-23
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.918400
Spacegroup name	P 21 21 21
Unit cell lengths	44.874, 53.416, 124.974
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.166 - 1.550
Rwork	0.197
R-free	0.23280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.731
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]	49.166	49.120	1.580
High resolution limit [Å]	1.550	8.480	1.550
Rmerge	0.104	0.022	1.501
Rmeas	0.124	0.026	1.801
Rpim	0.066	0.014	0.978
Number of reflections	44140	340	1971
<I/σ(I)>	10.8
Completeness [%]	98.9
Redundancy	6.1	5.5	5.2
CC(1/2)	0.998	0.999	0.345

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