6HBE

Cu-containing nitrite reductase (NirK) from Thermus scotoductus SA-01

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	93
Detector technology	PIXEL
Collection date	2017-01-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.928190
Spacegroup name	C 1 2 1
Unit cell lengths	145.692, 110.553, 88.810
Unit cell angles	90.00, 107.51, 90.00

Refinement procedure

Resolution	86.510 - 1.630
R-factor	0.1627
Rwork	0.161
R-free	0.19010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3x1e
RMSD bond length	0.013
RMSD bond angle	1.488
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	86.510	86.510	1.720
High resolution limit [Å]	1.630	5.160	1.630
Rmerge	0.049	0.034	0.454
Rmeas	0.059	0.040	0.543
Rpim	0.032	0.022	0.295
Number of reflections	163764	5289	24208
<I/σ(I)>	11.8
Completeness [%]	98.4	97.8	100
Redundancy	3.4	3.3	3.3
CC(1/2)	0.998	0.996	0.888

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	0.2 M CaCl2.2H2O, 0.1 M HEPES sodium pH: 7.5, 28% w/v PEG 400