7FA0

The crystal structure of VyPAL2-C214A, a dead mutant of VyPAL2 peptide asparaginyl ligase in form II

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-03
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00001
Spacegroup name	P 21 21 21
Unit cell lengths	76.495, 78.546, 92.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.330 - 1.800
R-factor	0.1688
Rwork	0.164
R-free	0.19440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6idv
RMSD bond length	0.008
RMSD bond angle	0.960
Data reduction software	autoPROC
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.330	1.864
High resolution limit [Å]	1.800	1.800
Rmerge	0.091	1.008
Rmeas	0.099	1.100
Rpim	0.038	0.434
Number of reflections	51971	5111
<I/σ(I)>	12.65	2.12
Completeness [%]	99.1	98.35
Redundancy	6.7	6.2
CC(1/2)	0.997	0.698

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.2 M Potassium formate, 20% PEG 3350