6ERA

Crystal structure of cyclohexanone monooxygenase mutant (F249A, F280A and F435A) from Rhodococcus sp. Phi1 bound to NADP+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-04-23
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.92819
Spacegroup name	P 1 21 1
Unit cell lengths	53.860, 64.940, 187.590
Unit cell angles	90.00, 97.03, 90.00

Refinement procedure

Resolution	62.060 - 2.490
R-factor	0.2163
Rwork	0.214
R-free	0.26170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gwd
RMSD bond length	0.005
RMSD bond angle	0.719
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.060	2.530
High resolution limit [Å]	2.490	2.490
Rmerge	0.082
Rpim	0.045	0.525
Number of reflections	45368	2228
<I/σ(I)>	9.9	1.1
Completeness [%]	99.8	99.9
Redundancy	4.1	4.1
CC(1/2)	0.998	0.587

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 7.5, 20% w/v PEG 3350