5A93

293K Joint X-ray Neutron with Cefotaxime: EXPLORING THE MECHANISM OF BETA-LACTAM RING PROTONATION IN THE CLASS A BETA-LACTAMASE ACYLATION MECHANISM USING NEUTRON AND X-RAY CRYSTALLOGRAPHY

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E DW
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	2010-04-05
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 32 2 1
Unit cell lengths	73.315, 73.315, 98.870
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	15.030 - 2.200
R-factor	0.218
Rwork	0.217
R-free	0.23630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xr0
RMSD bond length	0.012
RMSD bond angle	1.248
Data reduction software	Mantid
Data scaling software	Mantid
Phasing software	CNS
Refinement software	PHENIX ((PHENIX.REFINE: 1.9_1692))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.500	2.280	1.680
High resolution limit [Å]	1.600	2.200	1.600
Rmerge	0.077	0.252	0.297
Number of reflections	41094
<I/σ(I)>	6.1	3.9	2.8
Completeness [%]	99.5	49.7	97.6
Redundancy	6.8	2.2	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.9
2		6.1