8BA6

Structure of the FK1 domain of the FKBP51 G64S variant in complex with (2R,5S,12R)-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15,16-trimethyl-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 S 6M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	43.575, 50.420, 59.073
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.554 - 1.100
Rwork	0.140
R-free	0.16040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7awf
RMSD bond length	0.013
RMSD bond angle	1.770
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]	38.350	38.350	1.120
High resolution limit [Å]	1.100	6.020	1.100
Rmerge	0.052	0.018	0.781
Rmeas	0.061	0.021	0.920
Rpim	0.032	0.011	0.483
Number of reflections	50803	386	2340
<I/σ(I)>	16.5
Completeness [%]	95.2
Redundancy	6.6	5.9	6.7
CC(1/2)	1.000	0.999	0.745

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	30% PEG3350 0.2M ammonium acetate 0.1 M HEPES-NaOH pH 7.5