6YEN

Crystal structure of AmpC from E. coli with Taniborbactam (VNRX-5133)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9787
Spacegroup name	P 43 3 2
Unit cell lengths	137.229, 137.229, 137.229
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	97.036 - 1.418
R-factor	0.1454
Rwork	0.144
R-free	0.16870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1iem
Data reduction software	XDS
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	97.040	97.040	1.500
High resolution limit [Å]	1.418	4.490	1.420
Rmerge	0.134	0.044	6.378
Rmeas	0.135	0.044	6.419
Rpim	0.015	0.005	0.722
Number of reflections	83520	2966	11993
<I/σ(I)>	26.6	113.9	1
Completeness [%]	100.0	100	100
Redundancy	76.8	67.5	78.6
CC(1/2)	1.000	1.000	0.441

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	298	0.1 M MES pH 6.0, 15 % PEG6000, 0.01 M ZnCl2