3X22

Crystal structure of Escherichia coli nitroreductase NfsB mutant N71S/F123A/F124W

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9
Spacegroup name	P 41 21 2
Unit cell lengths	57.075, 57.075, 263.611
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.728 - 2.001
R-factor	0.2087
Rwork	0.206
R-free	0.24180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ds7
RMSD bond length	0.005
RMSD bond angle	0.685
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.030
High resolution limit [Å]	2.000	2.000
Number of reflections	29125
Completeness [%]	95.3	93.4
Redundancy	8.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	277	0.1 M Sodium acetate trihydrate, 2%(v/v) Tacsimate, 16%(w/v) Polyethylene glycol 3350, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K