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FKBP12 in complex with PROTAC 6a2

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	C 1 2 1
Unit cell lengths	65.993, 36.506, 44.217
Unit cell angles	90.00, 102.19, 90.00

Refinement procedure

Resolution	31.791 - 1.200
Rwork	0.152
R-free	0.17560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.969
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0411)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.220	43.220	1.220
High resolution limit [Å]	1.200	6.570	1.200
Rmerge	0.055	0.039	1.318
Rmeas	0.066	0.046	1.599
Rpim	0.036	0.025	0.892
Number of reflections	32330	220	1625
<I/σ(I)>	11.7
Completeness [%]	99.9
Redundancy	6.3	5.8	6
CC(1/2)	0.999	0.998	0.625

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.36 Na/K tartrate, 0.2M ammonium citrate, 0.1M MES pH 6.5