6DPT

X-ray crystal structure of AmpC beta-lactamase with nanomolar inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-11
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.11583
Spacegroup name	I 1 2 1
Unit cell lengths	98.166, 77.557, 115.510
Unit cell angles	90.00, 113.04, 90.00

Refinement procedure

Resolution	87.866 - 1.790
R-factor	0.1885
Rwork	0.187
R-free	0.21910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ke4
RMSD bond length	0.007
RMSD bond angle	0.867
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	87.870	1.830
High resolution limit [Å]	1.790	1.790
Rmerge	0.069
Rmeas	0.075
Rpim	0.029
Number of reflections	75002	4399
<I/σ(I)>	13.5	1.7
Completeness [%]	99.8	99.6
Redundancy	6.6	6
CC(1/2)	0.999	0.613

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.7	296	1.7 M potassium phosphate, pH 8.7