1XGJ

AmpC beta-lactamase in complex with 3-(4-carboxy-2-hydroxy-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	117.750, 76.770, 97.900
Unit cell angles	90.00, 116.63, 90.00

Refinement procedure

Resolution	20.000 - 1.970
R-factor	0.168
Rwork	0.168
R-free	0.21500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ke4
RMSD bond length	0.015
RMSD bond angle	1.740
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	2.040
High resolution limit [Å]	1.970	1.970
Rmerge	0.091	0.258
Number of reflections	51854
<I/σ(I)>	9.43	2.14
Completeness [%]	93.7	94.6
Redundancy	4.14

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