4RG4

Epsilon-caprolactone-bound crystal structure of cyclohexanone monooxygenase in the Loose 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	2012-03-08
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	55.145, 67.028, 133.576
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.790 - 2.510
R-factor	0.1908
Rwork	0.182
R-free	0.26410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rg3
RMSD bond length	0.014
RMSD bond angle	1.795
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	66.790	50.000	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.064	0.032	0.500
Number of reflections	16633
<I/σ(I)>	11.1
Completeness [%]	94.4	99.8	77.5
Redundancy	3.7	6.1	1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	277	40% PEG 3350, 0.1 M imidazole, 0.2 M epsilon-caprolactone; crystals were transferred to a fresh drop and cross-linked with glutaraldehyde, pH 8, VAPOR DIFFUSION, SITTING DROP, temperature 277K