9GQI

The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(11,6)-(E)-OH

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	48.744, 48.744, 198.119
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.210 - 1.500
Rwork	0.206
R-free	0.23950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	2.205
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]	42.210	42.210	1.530
High resolution limit [Å]	1.500	8.220	1.500
Rmerge	0.056	0.036	1.200
Rmeas	0.061	0.039	1.306
Rpim	0.024	0.015	0.512
Number of reflections	45126	355	2198
<I/σ(I)>	18.2	50.4	2
Completeness [%]	100.0	99.8	100
Redundancy	11.9	9.6	12.3
CC(1/2)	0.999	0.999	0.779

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, 10% glycol