7B9Y

Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 64a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976260
Spacegroup name	P 31 2 1
Unit cell lengths	48.510, 48.510, 105.935
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.003 - 1.350
Rwork	0.135
R-free	0.15830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tw7
RMSD bond length	0.021
RMSD bond angle	2.306
Data reduction software	Aimless (0.7.4)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	105.930	105.930	1.370
High resolution limit [Å]	1.350	7.390	1.350
Rmerge	0.062	0.043	1.499
Rmeas	0.065	0.045	1.598
Rpim	0.020	0.014	0.549
Number of reflections	32570	259	1585
<I/σ(I)>	21.1
Completeness [%]	100.0
Redundancy	19.1	15.8	16.1
CC(1/2)	1.000	0.999	0.774

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	18% PEG 3350, 0.1 M HEPES pH 7.5, 0.2M ammonium acetate