7JS5

Phospholipase D engineered mutant (TNYR) inactive enzyme (H168A) bound to 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	2019-06-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.953724
Spacegroup name	P 21 21 21
Unit cell lengths	59.127, 83.151, 99.393
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.190 - 2.500
R-factor	0.1766
Rwork	0.172
R-free	0.26450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ze4
RMSD bond length	0.007
RMSD bond angle	0.936
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]	48.190	2.279
High resolution limit [Å]	2.500	2.200
Rmerge	0.174	2.066
Number of reflections	17538	2516
<I/σ(I)>	14.38
Completeness [%]	99.9	99.72
Redundancy	13.6
CC(1/2)	0.998	0.723

Crystallization Conditions

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