9EUE

The FK1 domain of FKBP51 in complex with SAFit-analog 23a

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	49.027, 49.027, 196.819
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.495 - 2.000
Rwork	0.212
R-free	0.25020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.840
Data reduction software	autoXDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.495	42.460	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.088	0.047	0.916
Rmeas	0.096	0.052	1.006
Rpim	0.038	0.021	0.412
Number of reflections	19549	287	1422
<I/σ(I)>	14.2
Completeness [%]	100.0
Redundancy	11.5	8.5	11.1
CC(1/2)	0.999	0.999	0.826

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% ethylene glycol