8D2Z

Crystal Structure of a Metallo-beta-lactamase superfamily protein from Burkholderia cenocepacia

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2022-03-03
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	58.160, 89.390, 121.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.440 - 1.850
R-factor	0.1525
Rwork	0.151
R-free	0.18300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold2 model obtained from the Moonbear server
RMSD bond length	0.008
RMSD bond angle	0.950
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.052	0.023	0.646
Rmeas	0.056	0.025	0.739
Number of reflections	54854	697	3988
<I/σ(I)>	20.95	53.01	2
Completeness [%]	99.9	98.9	99.3
Redundancy	6.854	6.083	4.282
CC(1/2)	1.000	0.999	0.733

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	287	MolecularDimensions/Calibre Morpheus screen, condition G12: 12.5% (V/V) PEG 1000, 12.5% (w/V) PEG 3350, 12.5% (V/V) MPD: 20mM of each sodium formate, ammonium acetate, trisodium citrate, sodium potassium L-tartrate, sodium oxamate: 100mM bicine/ trizma base pH 8.5: BuceA.12746.a.B1.PS02032 at 40mg/ml: tray: 321581 g12: cryo: direct: puck kuz4-9.