9QDA

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

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	48.865, 48.865, 196.913
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.354 - 2.000
Rwork	0.211
R-free	0.25480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	2.046
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]	49.230	49.230	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.116	0.032	1.610
Rmeas	0.128	0.035	1.781
Rpim	0.054	0.015	0.758
Number of reflections	19440	285	1423
<I/σ(I)>	12	38.8	1.5
Completeness [%]	100.0	99.3	100
Redundancy	10.3	7.5	10.3
CC(1/2)	0.999	1.000	0.592

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	12% PEG3350, 0.1 HEPES-NaOH pH 7.5, 0.2 M ammonium acetate 10% Glycol