6NVU

Crystal structure of TLA-1 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	2017-10-18
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9791932
Spacegroup name	P 41 21 2
Unit cell lengths	98.640, 98.640, 100.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.182 - 2.500
R-factor	0.2045
Rwork	0.201
R-free	0.26630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1e25
RMSD bond length	0.007
RMSD bond angle	0.916
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.600
High resolution limit [Å]	2.500	2.500
Rmerge	0.018
Rmeas	0.019	1.152
Number of reflections	17306	1930
<I/σ(I)>	16.23	2.9
Completeness [%]	97.4	99.6
Redundancy	14
CC(1/2)	0.998	0.858

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	291.15	2.4 M Ammonium sulfate, 100 mM Sodium Phosphate dibasic/Citric Acid