6RTE

Dihydro-heme d1 dehydrogenase NirN in complex with DHE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-17
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.000040
Spacegroup name	C 1 2 1
Unit cell lengths	191.123, 54.957, 131.896
Unit cell angles	90.00, 132.42, 90.00

Refinement procedure

Resolution	51.210 - 1.940
R-factor	0.169
Rwork	0.167
R-free	0.19780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nir
RMSD bond length	0.006
RMSD bond angle	0.773
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	BALBES
Refinement software	PHENIX (dev_3112)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.210	2.010
High resolution limit [Å]	1.940	1.940
Rmerge	0.158	2.117
Rpim	0.051	0.667
Number of reflections	75298	7445
<I/σ(I)>	11.1	1.5
Completeness [%]	99.9	99.93
Redundancy	10.6	10.7
CC(1/2)	0.998	0.563

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	11.25%(w/v) PEG8000 5.22%(w/v) PGA 200-400 0.1M Tris/HCl pH 7.8