1GM8

Crystal structures of penicillin acylase enzyme-substrate complexes: Structural insights into the catalytic mechanism

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE BW7B
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	BW7B
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	MAR scanner 300 mm plate
Spacegroup name	P 1 21 1
Unit cell lengths	51.200, 131.200, 63.900
Unit cell angles	90.00, 105.80, 90.00

Refinement procedure

Resolution	15.000 - 2.000
Rwork	0.162
R-free	0.23400
Structure solution method	OTHER
RMSD bond length	0.017
RMSD bond angle	0.039
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	2.030
High resolution limit [Å]	2.000	2.000
Rmerge	0.086	0.321
Number of reflections	50974
<I/σ(I)>	7.2	1.7
Completeness [%]	93.4	77.8
Redundancy	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5		pH 7.50