6TPO

Conformation of cd1 nitrite reductase NirS without bound heme d1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X11
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.033217
Spacegroup name	P 43 2 2
Unit cell lengths	67.245, 67.245, 277.104
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.364 - 1.861
R-factor	0.1677
Rwork	0.166
R-free	0.19370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hzu
Data reduction software	XDS
Data scaling software	Aimless (0.7.1)
Phasing software	PHASER
Refinement software	PHENIX (dev-3714)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.280	69.280	1.960
High resolution limit [Å]	1.860	5.880	1.860
Rmerge	0.157	0.091	1.406
Rmeas	0.160	0.094	1.444
Rpim	0.033	0.020	0.326
Total number of observations	1316645	45289	146465
Number of reflections	54867	2025	7812
<I/σ(I)>	18	43.3	2.8
Completeness [%]	100.0	100	100
Redundancy	24	22.4	18.7
CC(1/2)	0.997	0.989	0.806

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	293	0.1M Phosphate/citrate pH4.2 40% (v/v) PEG300