8CCH

The Fk1 domain of FKBP51 in complex with 2-(3-((1R)-1-(((2S)-1-(2-cyclohexyl-2-(thiophen-2-yl)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	2023-01-21
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.918400
Spacegroup name	P 21 21 21
Unit cell lengths	50.114, 54.558, 56.655
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.330 - 1.730
Rwork	0.210
R-free	0.23490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tw7
RMSD bond length	0.012
RMSD bond angle	1.947
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]	39.330	39.300	1.760
High resolution limit [Å]	1.730	8.990	1.730
Rmerge	0.044	0.016	0.814
Rmeas	0.050	0.018	0.914
Rpim	0.023	0.008	0.412
Number of reflections	16577	151	920
<I/σ(I)>	23.2
Completeness [%]	99.0
Redundancy	8.6	7.1	9.1
CC(1/2)	1.000	1.000	0.927

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	26% PEG3350, 0.1 M HEPES pH 7.5, 0.2 M ammonium acetate, 10% ethylene glycol