1L2S

X-ray crystal structure of AmpC beta-lactamase from E. coli in complex with a DOCK-predicted non-covalent inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 5ID-B
Synchrotron site	APS
Beamline	5ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2001-12-19
Detector	MARRESEARCH
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	118.670, 76.420, 97.900
Unit cell angles	90.00, 116.63, 90.00

Refinement procedure

Resolution	20.000 - 1.940
Rwork	0.173
R-free	0.20700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ke4
RMSD bond length	0.009
RMSD bond angle	22.800 *
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	1.990
High resolution limit [Å]	1.940	1.940
Rmerge	0.055	0.315
Total number of observations	208148 *
Number of reflections	56580
<I/σ(I)>	14.5	4.2
Completeness [%]	97.8	95.1
Redundancy	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.7	23 *	used microseeding *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	potassium phosphate	1.7 (M)	pH8.7
2	1	drop	inhibitor	1.2 (mM)
3	1	drop	DMSO	4 (%)
4	1	drop	potassium phosphate	1.7 (M)	pH8.7