8CCG

The Fk1 domain of FKBP51 in complex with (2R,5S,12S)-12-(thiophen-2-yl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15-dimethyl-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^5,^10]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone

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	47.821, 48.073, 58.549
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.926 - 1.300
Rwork	0.167
R-free	0.19980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tw7
RMSD bond length	0.014
RMSD bond angle	1.877
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]	48.070	48.070	1.320
High resolution limit [Å]	1.300	7.120	1.300
Rmerge	0.034	0.014	1.519
Rmeas	0.041	0.017	1.801
Rpim	0.022	0.009	0.955
Number of reflections	33862	258	1616
<I/σ(I)>	18
Completeness [%]	99.9
Redundancy	6.3	5.5	6.5
CC(1/2)	1.000	1.000	0.678

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	32% PEG3350, 0.1 M HEPES pH 7.5, 0.2 M ammonium acetate