9EUA

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

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	48.952, 48.952, 195.947
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.430 - 2.500
Rwork	0.256
R-free	0.30420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.673
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]	48.990	48.990	2.600
High resolution limit [Å]	2.500	9.010	2.500
Rmerge	0.186	0.079	1.739
Rmeas	0.209	0.088	1.969
Rpim	0.093	0.039	0.894
Number of reflections	10131	274	1103
<I/σ(I)>	7.4
Completeness [%]	99.9
Redundancy	8.3	7.1	7.5
CC(1/2)	0.996	0.998	0.622

Crystallization Conditions

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