8ER6

FKBP12-FRB in Complex with Compound 11

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-29
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	0.99992
Spacegroup name	P 64 2 2
Unit cell lengths	125.309, 125.309, 252.851
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.840 - 2.810
R-factor	0.2013
Rwork	0.201
R-free	0.22410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fap
RMSD bond length	0.013
RMSD bond angle	1.595
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.840	2.911
High resolution limit [Å]	2.810	2.810
Rmeas	0.077	0.489
Number of reflections	28386	2837
<I/σ(I)>	15.55	3.48
Completeness [%]	96.5
Redundancy	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	3.0-3.3 M sodium formate and 0.1 M HEPES pH 7.0-7.5