5J7X

Baeyer-Villiger monooxygenase BVMOAFL838 from Aspergillus flavus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	93
Detector technology	PIXEL
Collection date	2015-03-08
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9174
Spacegroup name	C 2 2 2
Unit cell lengths	109.670, 177.510, 76.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.400 - 1.900
R-factor	0.1594
Rwork	0.157
R-free	0.20450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1w4x
RMSD bond length	0.031
RMSD bond angle	2.707
Data reduction software	MOSFLM (7.2.1)
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER (2.5.5)
Refinement software	REFMAC (5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.400	32.419	2.000
High resolution limit [Å]	1.900	6.010	1.900
Rmerge	0.081	0.028	0.669
Number of reflections	58733
<I/σ(I)>	15.3	22.4	1.1
Completeness [%]	99.6	98	99.6
Redundancy	6.2	6.3	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	9	289	0.1 M Tris-HCl pH 9, 1.8 M ammonium sulphate