8CQS

Flavin mononucleotide-dependent nitroreductase B.thetaiotaomicron (BT_0217)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.976200
Spacegroup name	C 1 2 1
Unit cell lengths	80.030, 44.410, 103.040
Unit cell angles	90.00, 110.74, 90.00

Refinement procedure

Resolution	38.193 - 1.700
Rwork	0.149
R-free	0.18200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AF-Q8AB93-F1
RMSD bond length	0.014
RMSD bond angle	1.910
Data reduction software	XDS (Feb 5, 2021 (BUILT 20210323))
Data scaling software	Aimless (0.7.9)
Phasing software	MOLREP (11.9.02)
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.193	38.190	1.730
High resolution limit [Å]	1.700	9.000	1.700
Rmerge	0.184	0.092	0.534
Rmeas	0.202	0.101	0.716
Rpim	0.081	0.040	0.471
Number of reflections	37180	278	1641
<I/σ(I)>	9.7
Completeness [%]	99.1
Redundancy	10.4	11.2	2.8
CC(1/2)	0.994	0.996	0.813

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.5	293	12mM sodium nitrate, 12mM sodium phosphate, 12mM ammonium sulphate