4RX3

A triple mutant in the omega-loop of TEM-1 beta-lactamase changes the substrate profile via a large conformational change and an altered general base for catalysis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	200
Detector technology	CCD
Collection date	2014-06-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.997
Spacegroup name	P 21 21 21
Unit cell lengths	58.920, 60.140, 88.770
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.540 - 1.390
R-factor	0.1726
Rwork	0.172
R-free	0.19370
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.114
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.540	30.540	1.410
High resolution limit [Å]	1.390	7.490	1.390
Rmerge	0.069
Number of reflections	64012
<I/σ(I)>	1.9	53.9	1.9
Completeness [%]	99.0	96.6	99.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	0.24M citrate, 25% w/v PEG 4,000, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K