6PQ8

Crystal structure of TLA-1 S70G extended spectrum Beta-lactamase in complex with clavulanic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2018-10-17
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9793326
Spacegroup name	P 41 21 2
Unit cell lengths	99.410, 99.410, 99.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.890 - 2.200
R-factor	0.1859
Rwork	0.184
R-free	0.22580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6nvu
RMSD bond length	0.007
RMSD bond angle	0.915
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.890	2.300
High resolution limit [Å]	2.200	2.200
Rmerge	0.080	1.460
Rmeas	0.082	1.490
Number of reflections	27771	1820
<I/σ(I)>	32.6
Completeness [%]	100.0	100
Redundancy	11.27
CC(1/2)	1.000	0.814

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	291.5	2.4 M Ammonium Sulfate, 100 mM Sodium Phosphate dibasic / Citric acid pH 4.5