2HDS

AmpC beta-lactamase in complex with 4-Methanesulfonylamino benzoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Detector technology	CCD
Collection date	2005-05-27
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	119.238, 74.764, 98.050
Unit cell angles	90.00, 115.98, 90.00

Refinement procedure

Resolution	20.000 - 1.160
R-factor	0.109
Rwork	0.108
R-free	0.12800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ke4
RMSD bond length	0.022
RMSD bond angle	2.017
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.200
High resolution limit [Å]	1.160	2.500	1.160
Rmerge	0.041	0.032	0.328
Number of reflections	265508
<I/σ(I)>	13.3
Completeness [%]	98.9	96.3	94
Redundancy	2.6	2.7	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.7	294	1.8M potassium phosphate, pH 8.7, VAPOR DIFFUSION, HANGING DROP, temperature 294K