8BRR

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 EIGER2 X 16M
Wavelength(s)	1.0332
Spacegroup name	P 1 21 1
Unit cell lengths	61.276, 139.227, 100.638
Unit cell angles	90.00, 91.51, 90.00

Refinement procedure

Resolution	50.300 - 1.950
R-factor	0.1928
Rwork	0.191
R-free	0.23220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6nvx
RMSD bond length	0.008
RMSD bond angle	0.666
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]	100.600	2.060
High resolution limit [Å]	1.950	1.950
Rmerge	0.104	0.466
Rmeas	0.121	0.541
Rpim	0.060	0.270
Total number of observations	411100	62405
Number of reflections	109804	16432
<I/σ(I)>	8	3
Completeness [%]	90.2
Redundancy	3.7	3.8
CC(1/2)	0.994	0.863

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	100 mM HEPES pH 7.5 40 mg/ml PEG 8000 Cryo-protection: 10 % (v/v) 2,3-(R,R)-butanediol