6NVX

Crystal structure of penicillin G acylase from Bacillus sp. FJAT-27231

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-10
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	57.366, 77.686, 210.365
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.148 - 1.360
R-factor	0.1497
Rwork	0.149
R-free	0.16740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cp9
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]	46.150	46.150	1.380
High resolution limit [Å]	1.360	7.450	1.360
Rmerge	0.105	0.035	1.667
Rmeas	0.109	0.036	1.749
Rpim	0.031	0.010	0.521
Total number of observations	2500361
Number of reflections	202143	1422	9865
<I/σ(I)>	14.3
Completeness [%]	100.0	99.7	100
Redundancy	12.4	12.6	10.9
CC(1/2)	0.999	0.999	0.503

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	309	85 mM HEPES (pH 7.5), 8.5% (w/v) PEG 8000, 15% (v/v) glycerol