4RVA

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 deacylation

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	2014-01-30
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.997
Spacegroup name	P 21 21 21
Unit cell lengths	59.045, 59.505, 86.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.981 - 1.440
R-factor	0.1692
Rwork	0.168
R-free	0.19360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1btl
RMSD bond length	0.007
RMSD bond angle	1.087
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_1819))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.510	59.510	1.460
High resolution limit [Å]	1.440	7.890	1.440
Rmerge		0.029	0.597
Number of reflections	55742
<I/σ(I)>		47.4	2.5
Completeness [%]	99.9	99.5	99.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	20% PEG 3350, 0.2M sodium citrate, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K