9EU6

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

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	2022-09-10
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.918400
Spacegroup name	P 31
Unit cell lengths	48.176, 48.176, 94.031
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.756 - 1.540
Rwork	0.193
R-free	0.22240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.717
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]	47.020	47.020	1.570
High resolution limit [Å]	1.540	8.440	1.540
Rmerge	0.049	0.022	1.342
Rmeas	0.060	0.026	1.711
Rpim	0.035	0.015	1.047
Number of reflections	36113	226	1778
<I/σ(I)>	14.6
Completeness [%]	99.9
Redundancy	5.6	5.9	4.5
CC(1/2)	0.999	0.999	0.239

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	45% Pentaerythritol propoxylate 5/4 PO/OH, 15% ethanol