1KVL

X-ray Crystal Structure of AmpC S64G Mutant beta-Lactamase in Complex with Substrate and Product Forms of Cephalothin

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	2000-08-11
Detector	MARRESEARCH
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	118.619, 77.153, 98.066
Unit cell angles	90.00, 115.90, 90.00

Refinement procedure

Resolution	20.000 - 1.530
R-factor	0.195 *
Rwork	0.195
R-free	0.22000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1c3b
RMSD bond length	0.014
RMSD bond angle	1.700
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	1.570
High resolution limit [Å]	1.530	1.530
Rmerge	0.066	0.400
Total number of observations	385475 *
Number of reflections	108082
<I/σ(I)>	28.2	2.14
Completeness [%]	90.3	95.5
Redundancy	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.7	23 *	1.7 M potassium phosphate; the crystal was then soaked in saturated cephalothin in crystallizing buffer for 3 hours, pH 8.7, VAPOR DIFFUSION, HANGING DROP, temperature 296K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	potassium phosphate	1.7 (M)	pH8.7