7BA0

Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 63

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	34.278, 47.792, 61.368
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.003 - 1.140
Rwork	0.141
R-free	0.16230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tw7
RMSD bond length	0.020
RMSD bond angle	2.129
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]	61.370	61.370	1.160
High resolution limit [Å]	1.140	6.240	1.140
Rmerge	0.080	0.028	1.528
Rmeas	0.087	0.030	1.658
Rpim	0.033	0.011	0.638
Number of reflections	34112	293	1812
<I/σ(I)>	12.8
Completeness [%]	90.9
Redundancy	12.5	10.8	12.7
CC(1/2)	1.000	1.000	0.784

Crystallization Conditions

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