6NLW

The crystal structure of class D carbapenem-hydrolyzing beta-lactamase BlaA from Shewanella oneidensis MR-1

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	2018-10-11
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.97933
Spacegroup name	C 1 2 1
Unit cell lengths	174.333, 61.391, 122.802
Unit cell angles	90.00, 119.53, 90.00

Refinement procedure

Resolution	39.029 - 1.850
R-factor	0.1854
Rwork	0.183
R-free	0.22510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5oe0
RMSD bond length	0.010
RMSD bond angle	0.930
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.880
High resolution limit [Å]	1.850	1.850
Rmerge	0.098	0.750
Rmeas	0.111	0.850
Rpim	0.051	0.396
Number of reflections	96799	4811
<I/σ(I)>	21.39	2.2
Completeness [%]	100.0	100
Redundancy	4.6	4.5
CC(1/2)		0.733

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	289	3.15M Ammonium Sulphate, 0.1M Sodium Citrate