9GPU

The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12h/k

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	2024-03-15
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.918400
Spacegroup name	P 32 2 1
Unit cell lengths	49.000, 49.000, 194.642
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.496 - 1.360
Rwork	0.169
R-free	0.20210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.762
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]	48.660	48.660	1.380
High resolution limit [Å]	1.360	7.320	1.360
Rmerge	0.061	0.041	1.175
Rmeas	0.066	0.044	1.421
Rpim	0.026	0.017	0.776
Number of reflections	59380	485	2818
<I/σ(I)>	15.5	44.4	1.1
Completeness [%]	99.6	99.6	95.4
Redundancy	10.9	9.7	5.6
CC(1/2)	0.999	0.999	0.530

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