8CCF

The Fk1 domain of FKBP51 in complex with 2-(3-((R)-1-(((S)-1-((S)-2-(5-chlorothiophen-2-yl)pent-4-enoyl)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	2022-03-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.918400
Spacegroup name	P 21 21 21
Unit cell lengths	47.295, 48.302, 57.238
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.486 - 2.000
Rwork	0.209
R-free	0.24630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tw7
RMSD bond length	0.010
RMSD bond angle	1.656
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]	48.300	48.300	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.044	0.023	0.473
Rmeas	0.052	0.027	0.549
Rpim	0.026	0.013	0.275
Number of reflections	9295	135	679
<I/σ(I)>	21.7
Completeness [%]	99.8
Redundancy	7	5.5	7.3
CC(1/2)	0.999	0.999	0.941

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