3IXG

X-ray crystal structure of the extended-spectrum AmpC T70I mutant beta-lactamase with and without benzo(b)thiophene-2-boronic acid bound at 2.14 Angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-10-17
Detector	ADSC QUANTUM 4
Wavelength(s)	1.11587
Spacegroup name	C 1 2 1
Unit cell lengths	114.162, 77.361, 91.747
Unit cell angles	90.00, 122.12, 90.00

Refinement procedure

Resolution	30.000 - 2.140
R-factor	0.19949
Rwork	0.197
R-free	0.24491
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.378
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	77.708	60.410	2.260
High resolution limit [Å]	2.140	6.770	2.140
Rmerge	0.071	0.037	0.309
Number of reflections	36831
<I/σ(I)>	18.6	13.2	2.1
Completeness [%]	98.7	98.9	98
Redundancy	4.3	4.4	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	1.7M KPi, pH 8.0, 360 uM benzo(b)thiophene-2-boronic acid, VAPOR DIFFUSION, HANGING DROP, temperature 293K