6Y48

Baeyer-Villiger monooxygenase BVMOAFL210 from Aspergillus flavus in complex with 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	2018-08-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91587
Spacegroup name	P 1 21 1
Unit cell lengths	87.893, 117.311, 133.337
Unit cell angles	90.00, 103.52, 90.00

Refinement procedure

Resolution	129.640 - 2.087
R-factor	0.2088
Rwork	0.206
R-free	0.26160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5j7x
RMSD bond length	0.003
RMSD bond angle	1.273
Data reduction software	XDS
Data scaling software	Aimless (0.7.1)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	129.643	2.361
High resolution limit [Å]	2.087	2.087
Rmerge	0.120	0.644
Rmeas	0.143	0.772
Rpim	0.077	0.420
Number of reflections	72127	3606
<I/σ(I)>	6.6	1.8
Completeness [%]	87.5	73.7
Redundancy	3.3	3.1
CC(1/2)	0.994	0.620

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	289	0.5 M ammonium citrate tribasic pH 9; 27.5% (v/v) PEG3350