7AWF

The Fk1 domain of FKBP51 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	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	42.460, 50.066, 58.781
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.003 - 1.400
Rwork	0.194
R-free	0.24340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7aou
RMSD bond length	0.017
RMSD bond angle	1.946
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.110	38.110	1.420
High resolution limit [Å]	1.400	7.670	1.400
Rmerge	0.122	0.084	1.332
Rmeas	0.160	0.110	1.728
Rpim	0.101	0.070	1.090
Number of reflections	24784	195	1135
<I/σ(I)>	4.8
Completeness [%]	98.2
Redundancy	4.2	3.7	4
CC(1/2)	0.988	0.988	0.494

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	28% PEG3350 0.1M HEPES pH 7.5 0.2M ammonium thiocyanate NH4 SCN