9QD7

The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 15a

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	2022-09-10
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.918400
Spacegroup name	P 32 2 1
Unit cell lengths	48.845, 48.845, 194.586
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.370 - 2.264
Rwork	0.268
R-free	0.31930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	2.229
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]	48.650	48.650	2.340
High resolution limit [Å]	2.260	9.060	2.260
Rmerge	0.143	0.080	1.608
Rmeas	0.158	0.088	1.771
Rpim	0.067	0.037	0.735
Number of reflections	13352	271	1199
<I/σ(I)>	10.1	20.8	1.8
Completeness [%]	99.9	99.5	99.4
Redundancy	10.2	7.2	10.8
CC(1/2)	0.996	0.997	0.621

Crystallization Conditions

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