6C6N

Human squalene epoxidase (SQLE, squalene monooxygenase) structure with FAD and Cmpd-4"

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-01-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97941
Spacegroup name	P 32 2 1
Unit cell lengths	126.960, 126.960, 166.120
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.165 - 2.300
R-factor	0.1905
Rwork	0.189
R-free	0.22010
RMSD bond length	0.003
RMSD bond angle	0.571
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	AutoSol
Refinement software	PHENIX ((1.11.1_2575))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	109.951	37.165	2.420
High resolution limit [Å]	2.300	7.270	2.300
Rmerge		0.048	0.555
Rmeas	0.090	0.054	0.614
Rpim	0.037	0.023	0.249
Total number of observations	355239
Number of reflections	68439	1989	9925
<I/σ(I)>	12.1	12.6	1.4
Completeness [%]	99.0	84.6	99.6
Redundancy	5.2	4.8	5.3

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, 15-18 %(w/v) PEG 4000, 0.02 M hexammine cobalt(III) chloride