1AI4

PENICILLIN ACYLASE COMPLEXED WITH 3,4-DIHYDROXYPHENYLACETIC ACID

Experimental procedure

Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X31
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X31
Temperature [K]	300
Detector technology	IMAGE PLATE
Collection date	1995-07
Detector	MARRESEARCH
Spacegroup name	P 1
Unit cell lengths	52.120, 65.080, 76.300
Unit cell angles	100.20, 111.44, 105.81

Refinement procedure

Resolution	19.850 - 2.350
Rwork	0.150
R-free	0.23600
Structure solution method	ISOMORPHOUS WITH NATIVE STRUCTURE
RMSD bond length	0.015
RMSD bond angle	0.040
Data reduction software	DENZO
Data scaling software	Agrovata
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.850	2.470
High resolution limit [Å]	2.350	2.350
Rmerge	0.055	0.164
Total number of observations	67109 *
Number of reflections	33691
<I/σ(I)>	12.3	4.5
Completeness [%]	96.5	97.5
Redundancy	2	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.2		CRYSTALLISED FROM 10% PEG 8000, 50MM MOPS, PH 7.2, STREAK SEEDED. SOAKED IN 10MM 3,4-DIHYDROXYPHENYLACETIC ACID., streak seeded

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	penicillin acylase	5 (mg/ml)
2	1	drop	MOPS	25 (mM)
3	1	drop	PEG8000	5 (%)
4	1	reservoir	MOPS	50 (mM)
5	1	reservoir	PEG8000	9-14 (%)