8CHL

Human FKBP12 in complex with (1S,5S,6R)-9-((3,5-dichlorophenyl)sulfonyl)-3-(pyridin-2-ylmethyl)-5-vinyl-3,9-diazabicyclo[4.2.1]nonan-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	2021-12-18
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.918400
Spacegroup name	P 61
Unit cell lengths	70.582, 70.582, 84.263
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.316 - 1.400
Rwork	0.188
R-free	0.21280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.743
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]	42.130	42.130	1.420
High resolution limit [Å]	1.400	7.670	1.400
Rmerge	0.073	0.028	1.518
Rmeas	0.083	0.031	1.862
Rpim	0.039	0.013	1.052
Number of reflections	46787	307	2277
<I/σ(I)>	13.6
Completeness [%]	99.8
Redundancy	7.5	10.1	3.6
CC(1/2)	0.999	0.998	0.313

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	2.2 M ammonium sulfate, 0.2 M cadmium sulfate