6YPD

Crystal structure of AmpC from E. coli with Cyclic Boronate 3 (CB3 / APC308)

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	2019-05-08
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9762
Spacegroup name	P 43 3 2
Unit cell lengths	138.971, 138.971, 138.971
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.134 - 1.600
R-factor	0.1715
Rwork	0.171
R-free	0.18740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1iem
Data reduction software	DIALS
Data scaling software	Aimless (0.7.4)
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]	138.970	138.970	1.630
High resolution limit [Å]	1.599	8.760	1.600
Rmerge	0.165	0.039	4.504
Rmeas	0.166	0.040	4.538
Rpim	0.019	0.005	0.547
Number of reflections	60941	481	2948
<I/σ(I)>	22.1	76.9	1.3
Completeness [%]	100.0	99.9	99.9
Redundancy	77.3	63.4	67.4
CC(1/2)	1.000	1.000	0.673

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	298	25% (w/v) PEG6000, 0.01 M ZnCl2, 0.1 M MES pH 6.0