9GQC

The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(6,4)-(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	48.964, 48.964, 196.151
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.440 - 2.500
Rwork	0.223
R-free	0.28060
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	2.114
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]	49.040	49.040	2.600
High resolution limit [Å]	2.500	9.010	2.500
Rmerge	0.056	0.039	0.223
Rmeas	0.062	0.044	0.245
Rpim	0.026	0.019	0.101
Number of reflections	10160	277	1098
<I/σ(I)>	23.5	36.2	8.9
Completeness [%]	100.0	99.5	100
Redundancy	10.1	7.6	10.9
CC(1/2)	0.999	0.999	0.988

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	18% PEG3350, 0.2M ammonium thiocyanate, 0.1M HEPES-NaOH pH 7.5, 10% glycol