5N8F

Serial Cu nitrite reductase structures at elevated cryogenic temperature, 240K. Dataset 1.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	240
Detector technology	PIXEL
Collection date	2016-06-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97690
Spacegroup name	P 21 3
Unit cell lengths	96.130, 96.130, 96.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.980 - 1.380
R-factor	0.11851
Rwork	0.117
R-free	0.15582
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bw4
RMSD bond length	0.014
RMSD bond angle	1.741
Data reduction software	XDS (20161101)
Data scaling software	Aimless (0.5.27)
Phasing software	REFMAC (5.8.0155)
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.980	1.400
High resolution limit [Å]	1.380	1.380
Rmerge	0.109
Rpim	0.067	0.529
Number of reflections	59054	3552
<I/σ(I)>	7	1.1
Completeness [%]	97.1	69.2
Redundancy	4.1	1.7
CC(1/2)	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	298	0.1 M sodium citrate at pH 5.0 and 1.6 M ammonium sulphate