6J2K

CTX-M-64 beta-lactamase S130T 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	45.160, 105.540, 47.590
Unit cell angles	90.00, 101.09, 90.00

Refinement procedure

Resolution	40.860 - 1.440
R-factor	0.14916
Rwork	0.148
R-free	0.17778
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5twd
RMSD bond length	0.013
RMSD bond angle	1.898
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.700	1.220
High resolution limit [Å]	1.190	1.190
Number of reflections	103975	767
<I/σ(I)>	18.6	1.8
Completeness [%]	74.8
Redundancy	6	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		289	0.1 M HEPES, pH7.4, 25% PEG10000