9EUB

The FK1 domain of FKBP51 in complex with SAFit-analog 24e

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	48.896, 48.896, 195.511
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.420 - 2.000
Rwork	0.239
R-free	0.27720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.643
Data reduction software	autoXDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.350	42.350	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.053	0.028	0.590
Rmeas	0.058	0.031	0.647
Rpim	0.024	0.013	0.265
Number of reflections	19342	284	1432
<I/σ(I)>	22.6
Completeness [%]	100.0
Redundancy	10.5	8.3	11.2
CC(1/2)	0.999	1.000	0.879

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	16% PEG3350, 0.2M sodium thiocyanate, 0.1M HEPES-NaOH pH 7.5 10% ethylene glycol