9GPQ

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

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	49.002, 49.002, 195.356
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.473 - 1.350
Rwork	0.177
R-free	0.20350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.770
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]	48.840	48.840	1.370
High resolution limit [Å]	1.350	7.270	1.350
Rmerge	0.049	0.026	1.452
Rmeas	0.054	0.028	1.623
Rpim	0.021	0.011	0.707
Number of reflections	61054	497	2913
<I/σ(I)>	19.4	69.3	1.4
Completeness [%]	99.7	99.6	95.3
Redundancy	11.7	10.2	9.5
CC(1/2)	0.999	1.000	0.616

Crystallization Conditions

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