8BAJ

Structure of the FK1 domain of the FKBP51 G64S variant in complex with (1S,5S,6R)-10-((3,5-dichlorophenyl)sulfonyl)-5-(hydroxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

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 S 6M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	40.856, 54.242, 56.864
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.280 - 1.200
Rwork	0.175
R-free	0.20960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5obk
RMSD bond length	0.011
RMSD bond angle	1.713
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.860	40.860	1.220
High resolution limit [Å]	1.200	6.570	1.200
Rmerge	0.115	0.126	1.362
Rmeas	0.134	0.145	1.597
Rpim	0.068	0.071	0.824
Number of reflections	39512	304	1859
<I/σ(I)>	5.7
Completeness [%]	98.4
Redundancy	6.8	6	6.8
CC(1/2)	0.993	0.987	0.559

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	40% PEG3350 0.1M HEPES-NaOH pH 7.5 0.2M ammonium acetate