9GPW

The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12f/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	P 32 2 1
Unit cell lengths	49.027, 49.027, 195.660
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.495 - 1.740
Rwork	0.222
R-free	0.25690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	2.104
Data reduction software	autoXDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.920	48.920	1.770
High resolution limit [Å]	1.740	9.040	1.740
Rmerge	0.055	0.022	1.476
Rmeas	0.060	0.024	1.636
Rpim	0.024	0.010	0.696
Number of reflections	29166	278	1552
<I/σ(I)>	19.5	61.6	1.5
Completeness [%]	100.0	99.7	99.7
Redundancy	11.7	8.8	10.2
CC(1/2)	1.000	1.000	0.635

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