6ER9

Crystal structure of cyclohexanone monooxygenase from Rhodococcus sp. Phi1 bound to NADP+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-10-20
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97625
Spacegroup name	P 1 21 1
Unit cell lengths	54.080, 64.440, 186.220
Unit cell angles	90.00, 96.02, 90.00

Refinement procedure

Resolution	92.597 - 2.370
R-factor	0.2021
Rwork	0.200
R-free	0.24560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gwd
RMSD bond length	0.006
RMSD bond angle	0.812
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	92.600	2.430
High resolution limit [Å]	2.370	2.370
Rmerge	0.085	0.727
Rpim	0.070	0.614
Number of reflections	51521	3797
<I/σ(I)>	7.9	1.3
Completeness [%]	98.8	99.6
Redundancy	3.2	3.1
CC(1/2)	0.993	0.523

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	0.2 M Sodium bromide, 0.1 M Bis-Tris propane pH 6.5, 20% w/v PEG 3350