7A6W

Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 33-(Z)

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 1 21 1
Unit cell lengths	37.797, 47.869, 61.981
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.270 - 1.850
Rwork	0.183
R-free	0.26710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tw7
RMSD bond length	0.009
RMSD bond angle	1.645
Data reduction software	Aimless (0.7.4)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0266)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.270	32.270	1.530
High resolution limit [Å]	1.500	8.220	1.500
Rmerge	0.175	0.055	1.727
Rmeas	0.247	0.077	2.430
Rpim	0.173	0.055	1.708
Number of reflections	34142	237	1668
<I/σ(I)>	3
Completeness [%]	96.1
Redundancy	3.1	3.4	2.9
CC(1/2)	0.981	0.984	0.233

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	24% PEG-3350, 0.2 M NH4-acetate, 0.1 M HEPES-NaOH pH 7.5