4U2S

Cholesterol oxidase in the reduced state complexed with isopropanol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-02-22
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	51.349, 73.532, 63.344
Unit cell angles	90.00, 105.17, 90.00

Refinement procedure

Resolution	44.636 - 1.120
R-factor	0.0901
Rwork	0.089
R-free	0.10670
RMSD bond length	0.010
RMSD bond angle	1.474
Data scaling software	SCALA (3.3.20)
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	61.136	47.010	1.180
High resolution limit [Å]	1.120	3.540	1.120
Rmerge		0.059	0.181
Rmeas	0.059
Rpim	0.023	0.023	0.114
Total number of observations	808121	42501	88952
Number of reflections	173728
<I/σ(I)>	17.8	44.9	6.5
Completeness [%]	99.9	100	99.5
Redundancy	4.7	7.5	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG 8000, manganese sulfate, cacodylate