6YEO

Crystal structure of AmpC from E. coli with cyclic boronate 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-01-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9686
Spacegroup name	P 2 2 21
Unit cell lengths	100.683, 179.590, 99.658
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	100.683 - 2.037
R-factor	0.173
Rwork	0.172
R-free	0.20270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bls
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.683	100.670	2.080
High resolution limit [Å]	2.030	9.080	2.030
Rmerge	0.353	0.075	4.176
Rmeas	0.368	0.079	4.343
Rpim	0.101	0.023	1.185
Total number of observations		17240	113114
Number of reflections	117532	1492	8628
<I/σ(I)>	8.7	18.2	2.8
Completeness [%]	100.0	100	100
Redundancy	13	11.6	13.1
CC(1/2)	0.995	0.998	0.653

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	16 mg/mL AmpC, 20 mM cyclic boronate inhibitor, 0.15 M HEPES pH 7.5, 65 % MDP