8CCD

The Fk1 domain of FKBP51 in complex with 2-(3-((R)-1-(((S)-1-((S)-2-(5-chlorothiophen-2-yl)-2-(3,4,5-trimethoxyphenyl)acetyl)piperidine-2-carbonyl)oxy)-3-(3,4-dimethoxyphenyl)propyl)phenoxy)acetic acid

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 6M
Wavelength(s)	0.918400
Spacegroup name	P 21 21 21
Unit cell lengths	45.556, 48.123, 57.156
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.105 - 2.100
Rwork	0.225
R-free	0.27220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tw7
RMSD bond length	0.011
RMSD bond angle	1.825
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]	45.560	45.560	2.160
High resolution limit [Å]	2.100	8.910	2.100
Rmerge	0.078	0.022	0.740
Rmeas	0.093	0.027	0.875
Rpim	0.050	0.014	0.462
Number of reflections	7751	131	624
<I/σ(I)>	12.8
Completeness [%]	99.9
Redundancy	6.1	4.8	6.5
CC(1/2)	0.999	1.000	0.871

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20% PEG3350, 0.1 M HEPES pH 7.5, 0.2 M ammonium acetate