9GPP

The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12c/o

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	2024-03-15
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.918400
Spacegroup name	P 32 2 1
Unit cell lengths	48.906, 48.906, 196.343
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.436 - 2.100
Rwork	0.217
R-free	0.27770
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.741
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]	49.090	49.090	2.160
High resolution limit [Å]	2.100	8.910	2.100
Rmerge	0.105	0.037	1.321
Rmeas	0.117	0.041	1.511
Rpim	0.051	0.017	0.704
Number of reflections	16713	288	1321
<I/σ(I)>	11.1	32.1	1.5
Completeness [%]	99.3	99.8	98.1
Redundancy	8.2	8.7	6.3
CC(1/2)	0.998	0.999	0.687

Crystallization Conditions

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