9QD8

The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 29a

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	48.919, 48.919, 196.163
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.922 - 2.050
Rwork	0.211
R-free	0.26510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	2.198
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]	49.040	49.040	2.110
High resolution limit [Å]	2.050	8.940	2.050
Rmerge	0.094	0.033	1.339
Rmeas	0.104	0.036	1.473
Rpim	0.043	0.015	0.610
Number of reflections	18036	282	1348
<I/σ(I)>	13.7	35.6	2
Completeness [%]	100.0	99	100
Redundancy	10.5	8	10.9
CC(1/2)	0.999	1.000	0.718

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	16% PEG3350, 0.1 HEPES-NaOH pH 7.5, 0.2 M ammonium acetate 10% Glycol