9V49

Crystal Structure of 2R, 3S-Xeruborbactam with SME-1

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-09-10
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	70.980, 51.237, 74.856
Unit cell angles	90.00, 113.40, 90.00

Refinement procedure

Resolution	23.683 - 2.200
Rwork	0.187
R-free	0.24920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	2.155
Data reduction software	CrysalisPro
Data scaling software	CrysalisPro
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.683	2.270
High resolution limit [Å]	2.200	2.200
Number of reflections	25335	2174
<I/σ(I)>	11.2
Completeness [%]	99.9
Redundancy	7.4
CC(1/2)	0.996	0.753

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2M lithium chloride, 20%PEG 4000