1E3A

A slow processing precursor penicillin acylase from Escherichia coli

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X11
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X11
Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	1997-11-15
Detector	MARRESEARCH
Spacegroup name	P 1
Unit cell lengths	50.710, 64.270, 72.000
Unit cell angles	66.14, 74.18, 74.23

Refinement procedure

Resolution	20.000 - 1.800
R-factor	0.149
Rwork	0.158
R-free	0.19700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pnk
RMSD bond length	0.009 *
RMSD bond angle	0.026
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.063	0.216
Total number of observations	133678 *
Number of reflections	70642
<I/σ(I)>	10.3	3.16
Completeness [%]	96.9	89.1
Redundancy	1.9	1.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.2	18 *	50MM MOPS PH7.2, 18-20% PEG 5KME, 10MM CACL2, pH 7.20

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	7.5 (mg/ml)
2	1	reservoir	MOPS	50 (mM)	pH7.2
3	1	reservoir	PEG MME5000	18-22 (%(v/v))
4	1	reservoir		10 (mM)