4YMK

Crystal Structure of Stearoyl-Coenzyme A Desaturase 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	93
Detector technology	PIXEL
Collection date	2013-11-18
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	77.061, 113.766, 141.698
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.411 - 2.605
R-factor	0.2044
Rwork	0.203
R-free	0.23530
Structure solution method	SAD
RMSD bond length	0.002
RMSD bond angle	0.633
Data scaling software	XDS
Phasing software	SHELXDE
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.640
High resolution limit [Å]	2.600	7.050	2.600
Rmerge	0.111	0.040	0.530
Rmeas	0.121	0.045	0.588
Rpim	0.047	0.018	0.248
Total number of observations	237283	32391
Number of reflections	38065
<I/σ(I)>	6.9	1.3
Completeness [%]	98.0	96.5	94
Redundancy	6.2	6.2	5
CC(1/2)	0.992	0.999	0.827

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	6.9	298	35% PEG400, 200 mM sodium chloride, 4% ethylene glycol, 100 mM MES, pH 6.9
2	LIPIDIC CUBIC PHASE	6.9	298	35% PEG400, 200 mM sodium chloride, 4% ethylene glycol, 100 mM MES, pH 6.9