9QDB

The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 29d

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	2023-05-20
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.918400
Spacegroup name	P 32 2 1
Unit cell lengths	48.628, 48.628, 194.979
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.198 - 2.050
Rwork	0.215
R-free	0.26100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	2.126
Data reduction software	autoXDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.100))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.740	48.740	2.110
High resolution limit [Å]	2.050	8.940	2.050
Rmerge	0.186	0.047	1.764
Rmeas	0.204	0.052	1.934
Rpim	0.084	0.022	0.790
Number of reflections	17740	283	1361
<I/σ(I)>	9.2	29.3	1.4
Completeness [%]	100.0	99.5	100
Redundancy	10.6	7.8	11.1
CC(1/2)	0.998	0.999	0.661

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	13% PEG3350, 0.1 HEPES-NaOH pH 7.5, 0.2 M ammonium acetate 10% Glycol