9GPR

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

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	48.910, 48.910, 193.970
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.393 - 1.750
Rwork	0.212
R-free	0.25980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	2.124
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]	48.490	48.490	1.780
High resolution limit [Å]	1.750	9.090	1.750
Rmerge	0.085	0.032	1.393
Rmeas	0.092	0.034	1.533
Rpim	0.036	0.014	0.633
Number of reflections	28271	268	1471
<I/σ(I)>	15.3	40.6	1.8
Completeness [%]	100.0	99.4	99.9
Redundancy	11.7	8.6	10.8
CC(1/2)	0.999	0.999	0.668

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