4U2T

Cholesterol oxidase in the oxidised state complexed with isopropanol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-11-26
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9658
Spacegroup name	P 1 21 1
Unit cell lengths	51.400, 73.970, 63.590
Unit cell angles	90.00, 105.37, 90.00

Refinement procedure

Resolution	19.214 - 1.223
R-factor	0.1205
Rwork	0.119
R-free	0.14900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mxt
RMSD bond length	0.010
RMSD bond angle	1.451
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	61.316	19.214	1.290
High resolution limit [Å]	1.223	3.870	1.223
Rmerge		0.033	0.674
Rmeas	0.086
Rpim	0.042	0.019	0.391
Total number of observations	526499	16761	72894
Number of reflections	132630
<I/σ(I)>	10.3	31.3	2
Completeness [%]	98.3	98.2	96.4
Redundancy	4	3.9	3.9

Crystallization Conditions

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