7AWX

Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 55

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	50.126, 64.621, 77.979
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.004 - 2.200
Rwork	0.233
R-free	0.30300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tw7
RMSD bond length	0.009
RMSD bond angle	1.686
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]	42.170	42.170	2.270
High resolution limit [Å]	2.200	9.070	2.200
Rmerge	0.080	0.046	1.122
Rmeas	0.094	0.053	1.349
Rpim	0.050	0.027	0.740
Number of reflections	13332	234	1138
<I/σ(I)>	10
Completeness [%]	99.5
Redundancy	6.4	5.6	6
CC(1/2)	0.997	0.997	0.898

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	40% PEG3350 0.1 M HEPES-NaOH pH 7.5 0.2M ammonium thiocyanate