8CQV

Flavin mononucleotide-dependent nitroreductase B.thetaiotaomicron (BT_3392)

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	2021-06-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.976200
Spacegroup name	P 1 21 1
Unit cell lengths	64.894, 40.623, 75.497
Unit cell angles	90.00, 100.00, 90.00

Refinement procedure

Resolution	53.306 - 1.700
Rwork	0.172
R-free	0.20630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AF-Q8A2B3-F1
RMSD bond length	0.014
RMSD bond angle	1.793
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]	74.350	74.350	1.730
High resolution limit [Å]	1.700	9.000	1.700
Rmerge	0.106	0.047	1.556
Rmeas	0.132	0.060	1.966
Rpim	0.078	0.037	1.186
Number of reflections	43098	333	2263
<I/σ(I)>	8.8
Completeness [%]	100.0
Redundancy	5	4.4	4.7
CC(1/2)	0.996	0.983	0.342

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	293	Buffer system (Imidazol, MES) 20% v/v Ethylen glycol, 10% v/v PEG 8000, 0.12M Diethylene glycol, 0.12M Triethylene glycol, 0.12M Tetraethylene glycol, 0.12M Pentaethylene glycol