1AI7

PENICILLIN ACYLASE COMPLEXED WITH PHENOL

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	300
Detector technology	IMAGE PLATE
Collection date	1994-08
Detector	RIGAKU RAXIS II
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	24.970 - 2.500
Rwork	0.139
R-free	0.21680
Structure solution method	ISOMORPHOUS TO NATIVE
RMSD bond length	0.011
RMSD bond angle	0.035
Data reduction software	MOSFLM
Data scaling software	CCP4 ((AGROVATA)
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.970	2.630
High resolution limit [Å]	2.500	2.500
Rmerge	0.042 *	0.109
Total number of observations	55111 *
Number of reflections	28131
<I/σ(I)>	13.1	6.5
Completeness [%]	95.8	93.9
Redundancy	2	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.2		CRYSTALLIZED FROM 12% PEG 8000, 50MM MOPS, PH 7.2, BATCH METHOD SOAKED IN 2MM PHENOL, batch method

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 (%)