6NVY

Crystal structure of penicillin G acylase from Bacillus thermotolerans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-09
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.978
Spacegroup name	H 3
Unit cell lengths	172.996, 172.996, 209.566
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.249 - 2.270
R-factor	0.1737
Rwork	0.172
R-free	0.19970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6nvx
Data reduction software	XDS
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER
Refinement software	PHENIX (dev_3386)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.450	49.450	2.310
High resolution limit [Å]	2.270	12.430	2.270
Rmerge	0.114	0.037	1.549
Rmeas	0.120	0.039	1.628
Rpim	0.037	0.012	0.501
Number of reflections	108061	632	5364
<I/σ(I)>	13.2
Completeness [%]	100.0	96.8	100
Redundancy	10.5	10.7	10.5
CC(1/2)	0.999	0.999	0.724

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	309	18 mM CaCl2, 90 mM sodium acetate, 27% (v/v) 2-methyl-2,4-pentanediol, 10% (v/v) glycerol