6WIF

Class C beta-lactamase from Acinetobacter baumannii in complex with 4-(Ethyl(methyl)carbamoyl)phenyl boronic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2019-02-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97935
Spacegroup name	P 1 21 1
Unit cell lengths	93.244, 80.925, 104.377
Unit cell angles	90.00, 113.34, 90.00

Refinement procedure

Resolution	43.380 - 2.150
R-factor	0.1949
Rwork	0.193
R-free	0.23960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4qd4
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	HKL-3000
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.190
High resolution limit [Å]	2.150	5.830	2.150
Rmerge	0.056	0.030	0.579
Rmeas	0.062	0.034	0.687
Rpim	0.028	0.015	0.358
Total number of observations	363992
Number of reflections	76937	3978	3456
<I/σ(I)>	10.5
Completeness [%]	99.2	99.3	89
Redundancy	4.7	4.8	3.2
CC(1/2)		0.998	0.733

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	0.2M Sodium Chloride, 0.1M HEPES, 25% PEG3350