7JS7

Phospholipase D engineered mutant (TNYR) H442 covalent adduct with 1-inositol phosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.953647
Spacegroup name	P 21 21 21
Unit cell lengths	90.583, 98.806, 105.416
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.290 - 2.300
R-factor	0.1845
Rwork	0.182
R-free	0.23830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ze4
RMSD bond length	0.007
RMSD bond angle	0.954
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.500	2.175
High resolution limit [Å]	2.300	2.100
Rmerge	0.150	0.731
Number of reflections	55958	5471
<I/σ(I)>	5.9
Completeness [%]	99.7
Redundancy	6.8
CC(1/2)	0.984	0.863

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6	298	15% PEG6000, 100 mM MES, pH 6.0