1PI5

Structure of N289A mutant of AmpC in complex with SM2, 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	2002-12-01
Detector	MARRESEARCH
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	119.050, 76.008, 97.595
Unit cell angles	90.00, 115.54, 90.00

Refinement procedure

Resolution	15.000 - 1.490
Rwork	0.155
R-free	0.16800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mxo
RMSD bond length	0.011 *
RMSD bond angle	1.610 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	1.540
High resolution limit [Å]	1.490	1.490
Rmerge	0.051	0.184
Total number of observations	483237 *
Number of reflections	128092	12767 *
<I/σ(I)>	23.8	7.6
Completeness [%]	99.9	100
Redundancy	3.8	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.7	295	Potassium Phosphate Buffer , pH 8.7, VAPOR DIFFUSION, HANGING DROP, temperature 295K