3B3R

Crystal structure of Streptomyces cholesterol oxidase H447Q/E361Q mutant bound to glycerol (0.98A)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 315
Wavelength(s)	0.93
Spacegroup name	P 1 21 1
Unit cell lengths	51.314, 73.643, 63.275
Unit cell angles	90.00, 104.98, 90.00

Refinement procedure

Resolution	34.400 - 0.980
R-factor	0.1292
R-free	0.15890
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1MXT; ADP HETEROATOMS WATERS AND ACTIVE SITE SIDECHAINS REMOVED FROM STARTING MODEL
RMSD bond length	0.012
RMSD bond angle	0.029
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	REFMAC
Refinement software	SHELX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.110	1.020
High resolution limit [Å]	0.980	0.980
Rmerge	0.066	0.480
Number of reflections	259284
<I/σ(I)>	7.8	2.1
Completeness [%]	99.9	99.9
Redundancy	3.75	3.38

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.2	291	10% PEG 8000, 75mM magnesium sulfate, 100mM cacodylate, pH 5.2, VAPOR DIFFUSION, HANGING DROP, temperature 291K