9GQG

The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(10,7)-(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	48.157, 48.157, 188.036
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.757 - 2.000
Rwork	0.215
R-free	0.26110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	2.625
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]	188.040	188.040	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.078	0.033	1.370
Rmeas	0.090	0.038	1.562
Rpim	0.044	0.019	0.737
Number of reflections	17996	270	1260
<I/σ(I)>	11.3	32.3	1.5
Completeness [%]	99.9	99.9	99.9
Redundancy	7.3	5.5	7.2
CC(1/2)	0.999	0.999	0.615

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