9GQD

The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(2,4)-(E)

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	48.559, 48.559, 194.531
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.138 - 2.500
Rwork	0.217
R-free	0.27540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	2.032
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]	48.630	48.630	2.600
High resolution limit [Å]	2.500	9.010	2.500
Rmerge	0.167	0.110	0.571
Rmeas	0.184	0.121	0.627
Rpim	0.077	0.052	0.259
Number of reflections	9922	277	1070
<I/σ(I)>	9.9	16.5	3.8
Completeness [%]	100.0	99.7	100
Redundancy	10.2	7.5	10.9
CC(1/2)	0.995	0.990	0.941

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	18% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5