7B9Z

Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 35-(E)

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 21 21 21
Unit cell lengths	39.039, 49.634, 71.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.002 - 1.440
Rwork	0.140
R-free	0.16630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tw7
RMSD bond length	0.021
RMSD bond angle	2.190
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]	71.200	71.200	1.460
High resolution limit [Å]	1.440	7.890	1.440
Rmerge	0.043	0.027	1.608
Rmeas	0.047	0.029	1.737
Rpim	0.018	0.011	0.653
Number of reflections	25151	200	1202
<I/σ(I)>	22.2
Completeness [%]	97.9
Redundancy	13	10.4	13.4
CC(1/2)	1.000	0.999	0.807

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	18% PEG3350, 0.1 M HEPES pH 7.5, 0.2 M ammoniumthiocyanat