7A6X

Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 56

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	2019-06-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918400
Spacegroup name	P 21 21 21
Unit cell lengths	34.565, 47.821, 61.468
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.001 - 1.670
Rwork	0.150
R-free	0.19850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tw7
RMSD bond length	0.008
RMSD bond angle	1.594
Data reduction software	Aimless (0.7.4)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.730	30.730	1.420
High resolution limit [Å]	1.400	7.540	1.400
Rmerge	0.073	0.033	1.061
Rmeas	0.087	0.039	1.261
Rpim	0.046	0.020	0.675
Number of reflections	19573	168	989
<I/σ(I)>	10.7
Completeness [%]	95.0	97.8	96.1
Redundancy	6.2	5.7	6.3
CC(1/2)	0.996	0.998	0.642

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	30% PEG-3350, 0.2 M NH4-acetate and 0.1 M HEPES-NaOH pH 7.5