8BRT

Crystal structure of a variant of penicillin G acylase from Bacillaceae i. s. sp. FJAT-27231 with reduced surface entropy and additionally engineered crystal contact

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	2021-09-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0332
Spacegroup name	P 21 21 21
Unit cell lengths	61.314, 101.221, 139.493
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.050 - 1.310
R-factor	0.1492
Rwork	0.148
R-free	0.16110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.952
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20-4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	81.920	1.380
High resolution limit [Å]	1.310	1.310
Rmerge	0.050	0.713
Rmeas	0.052	0.751
Rpim	0.017	0.233
Total number of observations	2081190	303662
Number of reflections	208981	30239
<I/σ(I)>	19.8	2.8
Completeness [%]	99.8
Redundancy	10	10
CC(1/2)	0.999	0.859

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	7.5	293	100 mM HEPES pH 7.5 PEG 8000 Microbatch under paraffin oil