6C6R

Human Squalene Epoxidase (SQLE, Squalene Monooxygenase) structure with FAD

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	2016-09-02
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97920
Spacegroup name	P 32 2 1
Unit cell lengths	126.390, 126.390, 166.010
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.912 - 3.000
R-factor	0.193
Rwork	0.190
R-free	0.24860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.677
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	109.457	38.912	3.160
High resolution limit [Å]	3.000	9.490	3.000
Rmerge		0.044	0.688
Rmeas	0.133	0.047	0.750
Rpim	0.047	0.016	0.291
Total number of observations	230183
Number of reflections	31176	1066	4471
<I/σ(I)>	10.6	11.9	1.1
Completeness [%]	99.8	98.1	99.2
Redundancy	7.4	8.5	6.1

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