5KWF

Joint X-ray Neutron Structure of Cholesterol Oxidase

Experimental procedure

Experimental method	LAUE
Source type	NUCLEAR REACTOR
Source details	ORNL High Flux Isotope Reactor BEAMLINE CG4D
Synchrotron site	ORNL High Flux Isotope Reactor
Beamline	CG4D
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	2013-06-01
Detector	MAATEL IMAGINE
Wavelength(s)	2.8-4.3
Spacegroup name	P 1 21 1
Unit cell lengths	51.605, 74.084, 63.828
Unit cell angles	90.00, 105.21, 90.00

Refinement procedure

Resolution	61.593 - 2.214
R-factor	0.2849
Rwork	0.283
R-free	0.31170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.459
Data reduction software	HKL-3000
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	61.593	61.199	2.320
High resolution limit [Å]	2.192	6.960	2.200
Rmerge	0.258	0.130	0.349
Number of reflections	17714
<I/σ(I)>	4	4.5	1.9
Completeness [%]	76.7	91.9	61.1
Redundancy	4	3.6	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	7% PEG 8000, 100mM MnSO4, 100mM cacodylic acid pH 5.2
1	VAPOR DIFFUSION		293	7% PEG 8000, 100mM MnSO4, 100mM cacodylic acid pH 5.2