9UL0

Wild-type Bacillus megaterium Penicillin G Acylase with Covalently Bound Phenylacetic Acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-08-10
Detector	ADSC QUANTUM 315
Wavelength(s)	0.99998
Spacegroup name	P 1 21 1
Unit cell lengths	57.811, 78.056, 85.347
Unit cell angles	90.00, 101.54, 90.00

Refinement procedure

Resolution	28.670 - 1.710
R-factor	0.1367
Rwork	0.136
R-free	0.15820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pnm
RMSD bond length	0.007
RMSD bond angle	0.842
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.770
High resolution limit [Å]	1.710	1.710
Rmerge	0.043	0.183
Number of reflections	80619	6551
<I/σ(I)>	23.45	5.66
Completeness [%]	97.5	81.8
Redundancy	3.5	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	1 mM Penicillin G, 0.150 M NaCl, 31% w/v PEG 4000, and 0.1 M imidazole (pH 6.5)