6J2O

Crystal structure of CTX-M-64 clavulanic acid complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-04-30
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97917
Spacegroup name	P 1 21 1
Unit cell lengths	45.145, 105.726, 47.466
Unit cell angles	90.00, 100.90, 90.00

Refinement procedure

Resolution	42.690 - 1.900
R-factor	0.1594
Rwork	0.157
R-free	0.20070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5twd
RMSD bond length	0.010
RMSD bond angle	1.625
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.690	1.640
High resolution limit [Å]	1.560	1.560
Rmerge	0.114	0.699
Number of reflections	32311	6092
<I/σ(I)>	11.4	2.4
Completeness [%]	91.0
Redundancy	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		289	0.1 M HEPES, pH7.4, 17.5% PEG10000