9EUD

The FK1 domain of FKBP51 in complex with SAFit-analog 23c

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	48.439, 48.439, 190.160
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.998 - 2.022
Rwork	0.264
R-free	0.30700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.696
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]	47.540	47.540	2.070
High resolution limit [Å]	2.020	9.040	2.020
Rmerge	0.090	0.060	1.411
Rmeas	0.103	0.067	1.663
Rpim	0.049	0.028	0.852
Number of reflections	16731	265	1106
<I/σ(I)>	8.6
Completeness [%]	94.1
Redundancy	4.9	7.9	3.5
CC(1/2)	0.996	0.999	0.324

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	14% PEG3350, 0.2M sodium thiocyanate, 0.1M HEPES-NaOH pH 7.5 10% ethylene glycol