7AO0

Crystal structure of CotB2 variant F107A 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	2019-03-21
Detector	DECTRIS PILATUS3 S 2M
Wavelength(s)	0.91841
Spacegroup name	P 21 21 21
Unit cell lengths	62.811, 98.050, 106.830
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.020 - 1.930
R-factor	0.1829
Rwork	0.181
R-free	0.23760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ggj
RMSD bond length	0.009
RMSD bond angle	0.943
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	2.050
High resolution limit [Å]	1.930	1.930
Rmeas	0.351	1.804
Number of reflections	50210	7962
<I/σ(I)>	5.11	1.08
Completeness [%]	99.5	98.8
Redundancy	6.7
CC(1/2)	0.990	0.551

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	0.1 M Tris/HCl pH 8.5 9% (w/v) PEG3350 0.1 M MgCl2 2% (v/v) MPD