6T35

Crystal structure of AmpC from E.coli with Enmetazobactam (AAI-101)

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	2018-08-01
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9763
Spacegroup name	P 43 3 2
Unit cell lengths	138.000, 138.000, 138.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.639 - 1.750
R-factor	0.1676
Rwork	0.167
R-free	0.18440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1iem
Data reduction software	XDS
Data scaling software	Aimless (0.7.1)
Phasing software	PHASER (2.8.1)
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	56.340	56.340	1.800
High resolution limit [Å]	1.750	7.830	1.750
Rmerge	0.128	0.052	5.437
Rmeas	0.129	0.052	5.471
Rpim	0.015	0.006	0.605
Total number of observations	3549347	38891	269045
Number of reflections	45784	632	3313
<I/σ(I)>	28.1	97.2	1.4
Completeness [%]	100.0	99.6	100
Redundancy	77.5	61.5	81.2
CC(1/2)	1.000	1.000	0.582

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	298	30% w/v PEG6000, 0.01 M ZnCl2, 0.1 M MES pH = 6.0