9QD9

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

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	48.938, 48.938, 195.364
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.418 - 1.740
Rwork	0.232
R-free	0.26320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.926
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]	48.840	48.840	1.770
High resolution limit [Å]	1.740	9.030	1.740
Rmerge	0.046	0.024	1.467
Rmeas	0.051	0.027	1.625
Rpim	0.021	0.011	0.688
Number of reflections	29128	277	1524
<I/σ(I)>	18.4	49.8	1.4
Completeness [%]	99.9	99.1	97.9
Redundancy	10.4	8.4	10.3
CC(1/2)	1.000	0.999	0.603

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