8BRS

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	61.322, 101.627, 139.435
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.040 - 1.200
R-factor	0.1448
Rwork	0.144
R-free	0.15590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6nvx
RMSD bond length	0.008
RMSD bond angle	0.995
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]	82.130	1.260
High resolution limit [Å]	1.200	1.200
Rmerge	0.054	0.536
Rmeas	0.056	0.583
Rpim	0.016	0.221
Total number of observations	3042104	202112
Number of reflections	261459	31090
<I/σ(I)>	21.9	2.7
Completeness [%]	96.3
Redundancy	11.6	6.5
CC(1/2)	0.999	0.874

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	7.5	293	100 mM HEPES pH 7.5 30 mg/ml PEG 8000 Microbatch under paraffin oil Cryoprotection: 10 % (v/v) 2,3-(R,R)-butanediol