1JX9

Penicillin Acylase, mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR591
Temperature [K]	120
Detector technology	IMAGE PLATE
Detector	MAC Science DIP-2020
Wavelength(s)	1.5418
Spacegroup name	P 1
Unit cell lengths	50.586, 63.965, 64.020
Unit cell angles	72.61, 74.09, 73.68

Refinement procedure

Resolution	30.000 * - 2.280
R-factor	0.16873
Rwork	0.166
R-free	0.21500 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pnk
RMSD bond length	0.013 *
RMSD bond angle	1.384 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.300
High resolution limit [Å]	2.280	2.280
Rmerge	0.068 *	0.163 *
Total number of observations	193740 *
Number of reflections	30372 *
<I/σ(I)>	9.6	3.9
Completeness [%]	95.1 *	93.6
Redundancy	6.4

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))