1XGI

AmpC beta-lactamase in complex with 3-(3-nitro-phenylsulfamoyl)-thiophene-2-carboxylic acid

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	2004-04-23
Detector	ADSC QUANTUM 210
Spacegroup name	C 1 2 1
Unit cell lengths	118.469, 76.279, 97.674
Unit cell angles	90.00, 116.37, 90.00

Refinement procedure

Resolution	20.000 - 1.960
R-factor	0.198
Rwork	0.198
R-free	0.22600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1my8
RMSD bond length	0.009
RMSD bond angle	1.500
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.030
High resolution limit [Å]	1.960	1.960
Rmerge	0.054	0.393
Number of reflections	53587
<I/σ(I)>	11.08	2.09
Completeness [%]	95.4	82.7
Redundancy	13.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8.7	294	potassium phosphate buffer, pH 8.7, VAPOR DIFFUSION, HANGING DROP, temperature 294K, pH 8.70