6G7O

Crystal structure of human alkaline ceramidase 3 (ACER3) at 2.7 Angstrom resolution

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	2017-12-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00001
Spacegroup name	C 2 2 21
Unit cell lengths	60.880, 68.830, 257.520
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.600 - 2.700
R-factor	0.249
Rwork	0.248
R-free	0.27000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4RWD plus fragments derived from an I-TASSER ab-initio model
RMSD bond length	0.010
RMSD bond angle	0.970
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.600	45.600	2.830
High resolution limit [Å]	2.700	8.960	2.700
Rmerge	0.566	0.124	4.491
Rmeas	0.577	0.128	4.575
Rpim	0.110	0.029	0.865
Number of reflections	15327	474	1980
<I/σ(I)>	8.1
Completeness [%]	100.0	99.3	100
Redundancy	27.6	26	27.7
CC(1/2)	0.964	0.960	0.496

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	7.5	293.15	75mM MgSO4, 34-40% PEG400, 5% DMSO