9GQB

The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog p5(2,1)-Diol-II

This is a non-PDB format compatible entry.

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)	0.918400
Spacegroup name	P 32 2 1
Unit cell lengths	48.191, 48.191, 191.561
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.769 - 2.000
Rwork	0.219
R-free	0.27090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	2.430
Data reduction software	autoXDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.82))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.890	47.890	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.048	0.028	0.527
Rmeas	0.053	0.031	0.579
Rpim	0.022	0.013	0.238
Number of reflections	18383	271	1296
<I/σ(I)>	24	54.7	4.6
Completeness [%]	100.0	98.8	100
Redundancy	10.4	8.3	11.2
CC(1/2)	0.999	1.000	0.918

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	24% PEG3350, 0.2M ammonium thiocyanate, 0.1M HEPES-NaOH pH 7.5