7DP1

Crystal structure of FMN and NADPH-dependent nitroreductase NfnB mutant Y88A 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)	0.97934
Spacegroup name	P 43 21 2
Unit cell lengths	90.825, 90.825, 102.225
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.904 - 2.003
R-factor	0.20364580849
Rwork	0.200
R-free	0.25696
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wzw
RMSD bond length	0.008
RMSD bond angle	1.211
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	2.070
High resolution limit [Å]	2.000	2.000
Number of reflections	29391	2867
<I/σ(I)>	19.44
Completeness [%]	99.9
Redundancy	14
CC(1/2)	0.996	0.537

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.1M Tris pH7.0, 40% PEG300, 8% PEG 1000