9GQ2

The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog p5(1,1)-(E)

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	2022-03-18
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.918400
Spacegroup name	P 32 2 1
Unit cell lengths	48.870, 48.870, 193.969
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.359 - 2.301
Rwork	0.231
R-free	0.28790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	2.369
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	2.390
High resolution limit [Å]	2.300	8.610	2.300
Rmerge	0.036	0.023	0.291
Rmeas	0.040	0.025	0.322
Rpim	0.017	0.011	0.136
Number of reflections	12744	308	1292
<I/σ(I)>	32.1	60.1	7.4
Completeness [%]	100.0	99.2	100
Redundancy	10.3	8	10.3
CC(1/2)	1.000	1.000	0.974

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	24% PEG3350, 0.2M ammonium thiocyanate, 0.1M HEPES-NaOH pH 7.5,