8CHI

Human FKBP12 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 14.2
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 41 21 2
Unit cell lengths	69.361, 69.361, 129.848
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.444 - 1.700
Rwork	0.178
R-free	0.21440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.799
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]	47.444	47.400	1.730
High resolution limit [Å]	1.700	9.000	1.700
Rmerge	0.114	0.030	1.776
Rmeas	0.118	0.031	1.842
Rpim	0.032	0.009	0.488
Number of reflections	35735	314	1854
<I/σ(I)>	22.2
Completeness [%]	100.0
Redundancy	25.7	17.1	27.2
CC(1/2)	1.000	1.000	0.732

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.4M Na/K tartrate, 0.2 M ammonium citrate, 0.1M MES pH 6.5