7AO1

Crystal structure of CotB2 variant W288F in complex with alendronate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-01-31
Detector	DECTRIS PILATUS3 S 2M
Wavelength(s)	0.9184
Spacegroup name	P 1
Unit cell lengths	53.668, 57.096, 57.349
Unit cell angles	91.05, 116.31, 102.01

Refinement procedure

Resolution	20.450 - 1.800
R-factor	0.1751
Rwork	0.173
R-free	0.22630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ggj
RMSD bond length	0.013
RMSD bond angle	1.249
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.910
High resolution limit [Å]	1.800	1.800
Rmeas	0.070	0.746
Number of reflections	49054	7715
<I/σ(I)>	10.3	1.4
Completeness [%]	88.9	86
Redundancy	2.1	2.1
CC(1/2)	0.998	0.659

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	0.1 M Tris/HCl pH 8.5 20% (w/v) PEG4000 0.2 M MgCl2