9EY4

The FK1 domain of FKBP51 in complex with (3S,11S)-12-((3,5-dichlorophenyl)sulfonyl)-5-oxo-11-vinyldecahydro-1H-6,10-epiminopyrrolo[1,2-a]azonine-3-carboxamide

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-09-08
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	0.885603
Spacegroup name	P 21 21 21
Unit cell lengths	42.137, 54.524, 56.232
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.175 - 1.160
Rwork	0.142
R-free	0.16860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.997
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	56.230	56.230	1.180
High resolution limit [Å]	1.160	6.350	1.160
Rmerge	0.040	0.040	0.149
Rmeas	0.046	0.047	0.173
Rpim	0.023	0.024	0.087
Number of reflections	44945	329	2216
<I/σ(I)>	23.6
Completeness [%]	98.7
Redundancy	7	5.6	7.2
CC(1/2)	0.999	0.996	0.986

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	34% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5