7REP

Crystal structure of an engineered variant of single-chain Penicillin G Acylase from Kluyvera cryocrescens (A1-Ac Rd3CHis)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 43 21 2
Unit cell lengths	102.700, 102.700, 255.010
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.910 - 2.192
R-factor	0.2254
Rwork	0.225
R-free	0.25190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pem
RMSD bond length	0.008
RMSD bond angle	0.910
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	BUSTER (2.11.8 (11-DEC-2020))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.280
High resolution limit [Å]	2.192	2.192
Rmerge	0.150
Number of reflections	70875	6972
<I/σ(I)>	19
Completeness [%]	100.0
Redundancy	13
CC(1/2)		0.399

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291	2M Ammonium sulfate, 100mM Bis-Tris