8B2D

CRYSTAL STRUCTURE OF BACTERIAL FLAVIN CONTAINING MONOOXYGENASE THERMORESISTANT MUTANT, IN COMPLEX WITH NADP+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-05-12
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.979264
Spacegroup name	C 2 2 21
Unit cell lengths	125.606, 130.361, 115.653
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.270 - 1.620
R-factor	0.1625
Rwork	0.162
R-free	0.17970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xve
RMSD bond length	0.008
RMSD bond angle	1.434
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP (11.6.04)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.270	1.650
High resolution limit [Å]	1.620	1.620
Rmerge	0.065	0.701
Rpim	0.021	0.220
Number of reflections	120046	5926
<I/σ(I)>	20.7	4.1
Completeness [%]	100.0
Redundancy	10.9
CC(1/2)	0.999	0.898

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	2M (NH4)SO4, 0.1M Bis-Tris pH 6.5