1KEC

PENICILLIN ACYLASE MUTANT WITH PHENYL PROPRIONIC ACID

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR591
Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	2000-01-01
Detector	MACSCIENCE
Wavelength(s)	1.5418
Spacegroup name	P 1
Unit cell lengths	50.781, 64.226, 64.543
Unit cell angles	72.60, 73.86, 73.56

Refinement procedure

Resolution	30.000 * - 2.300
R-factor	0.15412
Rwork	0.151
R-free	0.20700 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pnk
RMSD bond length	0.010
RMSD bond angle	1.267
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.340
High resolution limit [Å]	2.280 *	2.280 *
Rmerge	0.082 *	0.173 *
Total number of observations	67386 *
Number of reflections	30372 *
<I/σ(I)>	10.2	4.6
Completeness [%]	95.1 *	92.7
Redundancy	2.182

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	4 *	pH 7.20, VAPOR DIFFUSION, HANGING DROP

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	4-10 (mg/ml)
2	1	drop	MOPS	50 (mM)	pH7.2
3	1	reservoir	MOPS	50 (mM)	pH7.2
4	1	reservoir	PEG2000 MME	12-20 (%(w/v))