8CTP

Crystal structure of engineered phospholipase D mutant superPLD 2-23

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	72.725, 73.000, 87.482
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.050 - 1.900
R-factor	0.179
Rwork	0.176
R-free	0.23230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1v0y
RMSD bond length	0.011
RMSD bond angle	1.085
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]	56.050	1.973
High resolution limit [Å]	1.900	1.900
Number of reflections	36421	3442
<I/σ(I)>	12.1	2
Completeness [%]	98.8
Redundancy	5.5
CC(1/2)	0.992	0.820

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.15	291	19% PEG8000, 0.15 M lithium sulfate, citrate-NaOH, pH 4.15