9GPN

The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 11b/j

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	48.933, 48.933, 194.667
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.413 - 1.800
Rwork	0.226
R-free	0.26280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.448
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]	48.670	48.670	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.090	0.039	1.532
Rmeas	0.102	0.044	1.819
Rpim	0.046	0.019	0.948
Number of reflections	26029	275	1472
<I/σ(I)>	10.2	29	1.1
Completeness [%]	99.6	98.7	98.5
Redundancy	7.4	7.6	5.9
CC(1/2)	0.998	0.999	0.417

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	14% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol