5G18

Direct Observation of Active-site Protonation States in a Class A beta lactamase with a monobactam substrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	15
Detector technology	CCD
Detector	ADSC QUANTUM 315r
Spacegroup name	P 32 2 1
Unit cell lengths	72.445, 72.445, 97.611
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.537 - 1.100
R-factor	0.125
Rwork	0.124
R-free	0.14050
Structure solution method	OTHER
Starting model (for MR)	NONE
RMSD bond length	0.007
RMSD bond angle	1.172
Data reduction software	XDS
Data scaling software	XDS
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.500	1.160
High resolution limit [Å]	1.100	1.100
Rmerge	0.070	0.360
Number of reflections	113081
<I/σ(I)>	9.3	2.4
Completeness [%]	94.0	95.6
Redundancy	6.4	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.1		pH 6.1