6OHR

Structure of compound 5 bound human Phospholipase D1 catalytic domain

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	2018-07-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97
Spacegroup name	P 21 21 21
Unit cell lengths	93.039, 155.106, 273.560
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.362 - 3.200
R-factor	0.2238
Rwork	0.221
R-free	0.24720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ohm
RMSD bond length	0.003
RMSD bond angle	0.594
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.14_3211: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	4.000
High resolution limit [Å]	3.200	3.200
Number of reflections	66130	6614
<I/σ(I)>	4.1
Completeness [%]	99.8
Redundancy	31.1
CC(1/2)	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6	298	0.1M Tris-HCl pH 8.8, 2.81M sodium acetate pH 7.6, 0.04-0.05M glycine pH 9.5, 0.3-0.5 M NaCl