6TSI

cd1 nitrite reductase NirS with bound dihydro-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	2018-12-07
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.738900
Spacegroup name	P 21 21 2
Unit cell lengths	163.762, 91.093, 112.706
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	79.610 - 2.380
R-factor	0.24
Rwork	0.238
R-free	0.27950
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1nir
RMSD bond length	0.010
RMSD bond angle	1.370
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHENIX
Refinement software	PHENIX (1.18rc1-3769)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	112.710	2.620
High resolution limit [Å]	2.380	2.380
Rpim	0.110	0.540
Number of reflections	50095	2505
<I/σ(I)>	6.6	1.6
Completeness [%]	92.6	44.5
Redundancy	12.5	9.6
CC(1/2)	0.990	0.640

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	1.9M K2HPO4 0.1M Tris-HCl pH 8