8CQT

Flavin mononucleotide-dependent nitroreductase B.thetaiotaomicron (BT_1316)

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	2021-04-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.976200
Spacegroup name	P 21 21 21
Unit cell lengths	56.626, 65.333, 90.543
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.981 - 2.200
Rwork	0.166
R-free	0.22090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AF-Q8A858-F1
RMSD bond length	0.014
RMSD bond angle	1.879
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]	90.540	90.540	2.270
High resolution limit [Å]	2.200	9.070	2.200
Rmerge	0.118	0.069	0.387
Rmeas	0.122	0.072	0.402
Rpim	0.032	0.020	0.106
Number of reflections	17692	311	1518
<I/σ(I)>	21
Completeness [%]	100.0
Redundancy	26.3	20.2	26.7
CC(1/2)	0.999	0.999	0.989

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	4.2	293	20% (v/v) PEG 1000, 0.1M citrate phosphate buffer