6C6P

Human squalene epoxidase (SQLE, squalene monooxygenase) structure with FAD and NB-598

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-04-07
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97915
Spacegroup name	P 32 2 1
Unit cell lengths	127.864, 127.864, 165.088
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.570 - 2.500
R-factor	0.195
Rwork	0.193
R-free	0.23420
RMSD bond length	0.002
RMSD bond angle	0.513
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC
Refinement software	PHENIX ((1.11.1_2575))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	110.730	50.000	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.086	0.055	0.541
Rmeas	0.096	0.062	0.598
Rpim	0.039	0.026	0.243
Number of reflections	48368	2364	2397
<I/σ(I)>	10
Completeness [%]	88.5	80.5	88
Redundancy	4.8	4.7	4.7
CC(1/2)		0.994	0.802

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293	0.2 M Ammonium sulfate, 0.1 M tri-Sodium citrate pH 5.6, 15 %(w/v) PEG 4000, 0.02 M Hexammine cobalt(III) chloride