3IXH

X-ray crystal structure of the extended-spectrum AmpC Y221G mutant beta-lactamase in complex with cefotaxime at 2.3 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	2009-01-26
Detector	ADSC QUANTUM 4
Wavelength(s)	1.11587
Spacegroup name	C 1 2 1
Unit cell lengths	117.803, 77.583, 98.887
Unit cell angles	90.00, 118.60, 90.00

Refinement procedure

Resolution	30.000 - 2.300
R-factor	0.197
Rwork	0.194
R-free	0.24800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.370
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]	86.822	62.020	2.420
High resolution limit [Å]	2.300	7.270	2.300
Rmerge	0.106	0.082	0.317
Total number of observations		4589	20708
Number of reflections	33712
<I/σ(I)>	13.3	5.6	2.3
Completeness [%]	96.9	97.6	96.2
Redundancy	4.1	4.1	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.7	293	1.7M KPi, pH 8.7, vapor diffusion, hanging drop, temperature 293K