5J9R

Structure of Penicillin V acylase from Agrobacterium tumefaciens

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-11-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.988
Spacegroup name	P 21 21 21
Unit cell lengths	50.660, 134.771, 215.075
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.067 - 2.800
R-factor	0.21037
Rwork	0.208
R-free	0.24505
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wl2
RMSD bond length	0.012
RMSD bond angle	1.599
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.550	2.950
High resolution limit [Å]	2.800	2.800
Rmerge	0.136	0.490
Number of reflections	37299
<I/σ(I)>	11.9	4
Completeness [%]	99.9	99.9
Redundancy	7	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	293	0.1M HEPES pH 7.5, 12% (w/v) PEG 3350, PEG Rx crystallization screen