8CTQ

Crystal structure of engineered phospholipase D mutant superPLD 2-48

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	72.828, 73.254, 87.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.090 - 1.850
R-factor	0.1751
Rwork	0.173
R-free	0.21740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1v0y
RMSD bond length	0.010
RMSD bond angle	1.069
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.090	1.918
High resolution limit [Å]	1.850	1.850
Number of reflections	40025	3612
<I/σ(I)>	13.55	2.35
Completeness [%]	99.2
Redundancy	13.1
CC(1/2)	0.998	0.879

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.4	291	21% PEG8000, 0.15 M lithium sulfate, citrate-NaOH, pH 4.4