9GQK

The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(11,5)-(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	2024-06-26
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.918400
Spacegroup name	P 32 2 1
Unit cell lengths	49.056, 49.056, 196.830
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.480 - 1.700
Rwork	0.240
R-free	0.28740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	2.413
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]	42.480	42.480	1.730
High resolution limit [Å]	1.700	9.000	1.700
Rmerge	0.053	0.028	1.406
Rmeas	0.058	0.030	1.667
Rpim	0.023	0.012	0.871
Number of reflections	31151	285	1452
<I/σ(I)>	18.8	53.2	1.1
Completeness [%]	99.2	99.8	90.2
Redundancy	10.8	8.4	6.2
CC(1/2)	1.000	0.999	0.407

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