7DP2

Crystal structure of FMN and NADPH-dependent nitroreductase NfnB mutant Y88F derived from sphigopyxis sp. strain HMH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2020-11-11
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97933
Spacegroup name	P 43 21 2
Unit cell lengths	90.436, 90.436, 101.679
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.787 - 2.400
R-factor	0.192250261313
Rwork	0.185
R-free	0.25684
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wzw
RMSD bond length	0.009
RMSD bond angle	1.273
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	HKL-2000
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.490
High resolution limit [Å]	2.400	2.400
Number of reflections	17096	1665
<I/σ(I)>	20.2
Completeness [%]	99.9
Redundancy	14
CC(1/2)	0.994	0.454

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.1M Tris pH7.0, 40% PEG 300, 8% PEG 1000