2M5D

Solution Structure of the Bacillus cereus Metallo-Beta-Lactamase BcII in Complex with R-Thiomandelic Acid

Spectrometer

Experimental method: SOLUTION NMR

Spectrometer ID	Spectrometer maker	Spectrometer model	Spectrometer type	Spectrometer field strength
1	Bruker	AVANCE	Bruker Avance	800
2	Bruker	AVANCE	Bruker Avance	600
3	Bruker	AVANCE	Bruker Avance	600

Experiment

experiment id	conditions id	solution id	Experiment type
1	1	1	2D 1H-15N HSQC
10	1	2	3D HCCH-TOCSY
11	1	2	3D HCCH-TOCSY
12	1	1	3D 1H-15N NOESY
13	1	2	3D 1H-13C NOESY aliphatic
14	1	2	3D 1H-13C NOESY aromatic
2	1	2	2D 1H-15N HSQC
3	1	2	2D 1H-13C HSQC aliphatic
4	1	2	2D 1H-13C HSQC aromatic
5	1	2	3D CBCA(CO)NH
6	1	2	3D HNCACB
7	1	2	3D HNCA
8	1	2	3D HN(CA)CO
9	1	2	3D HNCO

NMR Sample

conditions id	NMR sample pH	NMR sample pressure	NMR sample temperature
1	6.4	ambient	308

Conformers

Conformers Calculated Total Number	100
Conformers Submitted Total Number	20