4XWR

X-ray structure of perdeuterated Cholesterol Oxidase from Streptomyces SA-COO

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	2014-06-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	51.227, 73.102, 63.171
Unit cell angles	90.00, 105.14, 90.00

Refinement procedure

Resolution	40.959 - 1.100
R-factor	0.0939
Rwork	0.093
R-free	0.10720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mxt
RMSD bond length	0.011
RMSD bond angle	1.565
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	60.980	46.827	1.160
High resolution limit [Å]	1.100	3.480	1.100
Rmerge		0.070	0.254
Rmeas	0.080
Rpim	0.022	0.018	0.100
Total number of observations	1910430	89290	187345
Number of reflections	178806
<I/σ(I)>	20.3	48.6	7.8
Completeness [%]	98.4	100	96.4
Redundancy	10.7	15.2	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.2	293	PEG 8K, MnSO4, sodium cacodylate