3PXV

Crystal structure of a Nitroreductase with bound FMN (Dhaf_2018) from Desulfitobacterium hafniense DCB-2 at 2.30 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-07-23
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 21 21 21
Unit cell lengths	61.261, 81.577, 161.754
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.730 - 2.300
R-factor	0.1773
Rwork	0.174
R-free	0.23520
Structure solution method	SAD
RMSD bond length	0.014
RMSD bond angle	1.518
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.15)
Phasing software	SHELX
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.730	28.730	2.360
High resolution limit [Å]	2.300	10.290	2.300
Rmerge		0.070	0.666
Total number of observations		1907	9349
Number of reflections	36709
<I/σ(I)>	6.8	14.2	1.8
Completeness [%]	99.5	94.4	96.2
Redundancy	4.6	4.2	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	277	20.00% polyethylene glycol 3350, 0.20M ammonium dihydrogen phosphate, No Buffer pH 4.6, 0.001 M flavin mononucleotide (FMN), NANODROP', VAPOR DIFFUSION, SITTING DROP, temperature 277K