4RG3

Epsilon-caprolactone-bound crystal structure of cyclohexanone monooxygenase in the Tight conformation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	93
Detector technology	CCD
Collection date	2011-02-23
Detector	RAYONIX MX-300
Wavelength(s)	0.97949216062006739
Spacegroup name	P 21 21 21
Unit cell lengths	55.698, 67.060, 131.641
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.030 - 1.940
R-factor	0.17
Rwork	0.165
R-free	0.21790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ucl
RMSD bond length	0.017
RMSD bond angle	1.829
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]	25.000	25.000	1.980
High resolution limit [Å]	1.940	5.280	1.950
Rmerge	0.116	0.066
Number of reflections	36410
<I/σ(I)>	9.9
Completeness [%]	98.3	99.8	91.4
Redundancy	13.4	13.2	12.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	60% PEG 3350, 0.1 M bicine, 0.1 M epsilon-caprolactone, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K