1K7D

Penicillin Acylase 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	51.331, 64.551, 64.347
Unit cell angles	72.54, 73.29, 73.58

Refinement procedure

Resolution	30.000 * - 2.150
R-factor	0.18376
Rwork	0.182
R-free	0.21600 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pnk
RMSD bond length	0.016
RMSD bond angle	1.589
Data reduction software	TRUNCATE
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.190
High resolution limit [Å]	2.150	2.140 *
Rmerge	0.068 *	0.229 *
Total number of observations	64473 *
Number of reflections	36555 *
<I/σ(I)>	10.1	2.7
Completeness [%]	96.7 *	87.5
Redundancy	1.74

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	4 *	MOPS BUFFER, PEG MME 2K, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 277K

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))