8CCC

The Fk1 domain of FKBP51 in complex with 2-(3-((R)-1-(((S)-1-((S)-2-(5-chlorothiophen-2-yl)propanoyl)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	2021-09-21
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.918400
Spacegroup name	P 21 21 21
Unit cell lengths	48.651, 50.882, 58.103
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.308 - 1.550
Rwork	0.216
R-free	0.23890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tw7
RMSD bond length	0.010
RMSD bond angle	1.727
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]	48.650	48.650	1.580
High resolution limit [Å]	1.550	8.490	1.550
Rmerge	0.054	0.033	1.218
Rmeas	0.059	0.037	1.353
Rpim	0.024	0.015	0.581
Number of reflections	21573	161	1056
<I/σ(I)>	18.4
Completeness [%]	99.9
Redundancy	10.9	9.1	10
CC(1/2)	0.999	0.998	0.809

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	22% PEG3350, 0.1 M HEPES pH 7.5, 0.2 M ammonium acetate