9EY3

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

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	42.077, 54.553, 56.322
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.732 - 1.160
Rwork	0.139
R-free	0.16800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.893
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]	56.320	56.320	1.180
High resolution limit [Å]	1.160	6.350	1.160
Rmerge	0.064	0.062	0.187
Rmeas	0.074	0.073	0.217
Rpim	0.038	0.038	0.109
Number of reflections	39328	320	1516
<I/σ(I)>	17.8
Completeness [%]	86.5
Redundancy	7.1	5.8	7
CC(1/2)	0.997	0.988	0.980

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