9GPY

The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12g/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	2024-06-26
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.918400
Spacegroup name	C 1 2 1
Unit cell lengths	84.589, 48.797, 99.904
Unit cell angles	90.00, 111.26, 90.00

Refinement procedure

Resolution	46.550 - 1.500
Rwork	0.175
R-free	0.22000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.658
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]	46.550	46.550	1.530
High resolution limit [Å]	1.500	8.220	1.500
Rmerge	0.052	0.017	1.573
Rmeas	0.065	0.021	1.939
Rpim	0.038	0.012	1.119
Number of reflections	60091	395	2966
<I/σ(I)>	12.9	39.5	1.1
Completeness [%]	98.5	98	96.8
Redundancy	5.3	5.1	5.5
CC(1/2)	0.999	1.000	0.666

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	18% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol