9GPO

The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12c/n

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	49.040, 49.040, 195.250
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.506 - 1.680
Rwork	0.207
R-free	0.23950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	2.203
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]	48.810	48.810	1.710
High resolution limit [Å]	1.680	9.050	1.680
Rmerge	0.050	0.026	0.823
Rmeas	0.055	0.029	0.937
Rpim	0.022	0.011	0.437
Number of reflections	32015	278	1470
<I/σ(I)>	21.4	54.5	2.2
Completeness [%]	99.2	99.5	90.5
Redundancy	11.4	8.6	8
CC(1/2)	1.000	1.000	0.734

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