7AO2

Crystal structure of CotB2 variant W288G 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 21 21 21
Unit cell lengths	63.287, 96.711, 106.912
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.360 - 1.750
R-factor	0.1815
Rwork	0.180
R-free	0.21150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ggj
RMSD bond length	0.014
RMSD bond angle	1.203
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.860
High resolution limit [Å]	1.750	1.750
Rmeas	0.253	1.797
Number of reflections	66434	3869
<I/σ(I)>	6	1
Completeness [%]	99.2
Redundancy	7.6
CC(1/2)	0.995	0.564

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	0.1 M MgCl2 26% (v/v) PEG400 0.1 M MES/KOH pH 6.5