7AO3

Crystal structure of CotB2 variant F149L 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	2017-03-09
Detector	DECTRIS PILATUS3 S 2M
Wavelength(s)	0.9184
Spacegroup name	P 1
Unit cell lengths	53.580, 57.210, 57.630
Unit cell angles	90.80, 116.11, 102.21

Refinement procedure

Resolution	38.270 - 1.450
R-factor	0.1397
Rwork	0.138
R-free	0.17760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ggj
RMSD bond length	0.012
RMSD bond angle	1.221
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.490
High resolution limit [Å]	1.450	1.450
Rmeas	0.059	1.178
Number of reflections	104729	7681
<I/σ(I)>	15.8	1.3
Completeness [%]	98.8	97.8
Redundancy	5	5
CC(1/2)	0.999	0.600

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	0.1 M Tris/HCl pH 8.5 28% (w/v) PEG4000 0.15 M MgCl2