7R0L

Structure of the FK1 domain of the FKBP51 G64S variant in complex with SAFit1

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	2021-12-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	45.106, 48.592, 57.191
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.003 - 1.100
Rwork	0.143
R-free	0.17060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tw6
RMSD bond length	0.019
RMSD bond angle	2.149
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.110	45.110	1.120
High resolution limit [Å]	1.100	6.020	1.100
Rmerge	0.061	0.023	1.316
Rmeas	0.073	0.027	1.584
Rpim	0.039	0.014	0.869
Number of reflections	51727	385	2513
<I/σ(I)>	11.9
Completeness [%]	99.9
Redundancy	6.3	5.9	6.1
CC(1/2)	0.999	0.999	0.683

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	12% PEG3350, 0.2 M NH4-acetate and HEPES-NaOH pH 7.5