5N8I

Serial Cu nitrite reductase structures at elevated cryogenic temperature, 100K reference dataset.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-26
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.98
Spacegroup name	P 21 3
Unit cell lengths	94.793, 94.793, 94.793
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.400 - 1.400
R-factor	0.15459
Rwork	0.153
R-free	0.18082
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bw4
RMSD bond length	0.013
RMSD bond angle	1.726
Data reduction software	XDS (20161101)
Data scaling software	Aimless (0.5.27)
Phasing software	REFMAC (5.8.0158)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.400	1.420
High resolution limit [Å]	1.400	1.400
Rpim	0.055	0.502
Number of reflections	54929	2667
<I/σ(I)>	10.9
Completeness [%]	98.4	97.7
Redundancy	3.2	3.5
CC(1/2)	0.990	0.505

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	298	10 mM sodium citrate at pH 5.0 and ~1.7 M ammonium sulphate