3UCL

Cyclohexanone-bound crystal structure of cyclohexanone monooxygenase in the Rotated conformation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	93
Detector technology	CCD
Collection date	2009-08-04
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	55.538, 67.105, 131.409
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.610 - 2.360
R-factor	0.1983
Rwork	0.191
R-free	0.26440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gwf
RMSD bond length	0.017
RMSD bond angle	1.669
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.470
High resolution limit [Å]	2.360	5.130	2.360
Rmerge	0.087	0.045	0.472
Number of reflections	20262
<I/σ(I)>	9.8
Completeness [%]	97.9	99.5	92.7
Redundancy	11.2	13	8.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	277	0.1 M imidazole, 0.2% TMOS, 20% PEG 3350, 0.1 M cyclohexanone, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K