1MXO

AmpC beta-lactamase in complex with an m.carboxyphenylglycylboronic acid bearing the cephalothin R1 side chain

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	2002-01-27
Detector	MARRESEARCH
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	117.957, 77.488, 96.906
Unit cell angles	90.00, 115.78, 90.00

Refinement procedure

Resolution	20.000 - 1.830
Rwork	0.187
R-free	0.21400 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fsy
RMSD bond length	0.010
RMSD bond angle	1.570 *
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	1.870
High resolution limit [Å]	1.830	1.830
Rmerge	0.060	0.425
Total number of observations	257829 *
Number of reflections	66946
<I/σ(I)>	19.53	2.7
Completeness [%]	96.5 *	91
Redundancy	3.85

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	protein	3.8 (mg/ml)
3	1	drop	DMSO	1.2 (%)
4	1	drop	potassium phosphate	1 (M)	pH8.7