9GQH

The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(10,8)-(E)-OH

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-23
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.873129
Spacegroup name	P 32 2 1
Unit cell lengths	48.257, 48.257, 187.938
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.725 - 2.600
Rwork	0.242
R-free	0.30760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	2.357
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]	187.940	187.940	2.720
High resolution limit [Å]	2.600	9.010	2.600
Rmerge	0.087	0.075	0.220
Rmeas	0.094	0.080	0.237
Rpim	0.035	0.030	0.087
Number of reflections	8472	267	1005
<I/σ(I)>	20.3	27.4	10.4
Completeness [%]	100.0	99.6	100
Redundancy	12.3	9.5	13.5
CC(1/2)	0.998	0.998	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	22% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5