8BRQ

Crystal structure of a surface entropy reduction variant of penicillin G acylase from Bacillaceae i. s. sp. FJAT-27231

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	2020-07-20
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.0332
Spacegroup name	P 21 21 21
Unit cell lengths	61.252, 102.105, 140.079
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.530 - 1.630
R-factor	0.1442
Rwork	0.143
R-free	0.16780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.976
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]	82.510	1.720
High resolution limit [Å]	1.630	1.630
Rmerge	0.085	0.901
Rmeas	0.091	0.962
Rpim	0.031	0.330
Total number of observations	940666	127907
Number of reflections	109974	15686
<I/σ(I)>	15.4	2.7
Completeness [%]	99.5
Redundancy	8.6	8.2
CC(1/2)	0.999	0.805

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	100 mM HEPES pH 7.5 8 % (w/v) PEG 8000 Cryo-protection: 10 % (v/v) 2,3-(R,R)-butanediol