5B1K

Crystal structure of the chloride-bound form of blue copper nitrite reductase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	CCD
Collection date	2015-01-25
Detector	RAYONIX MX325HE
Wavelength(s)	0.9
Spacegroup name	P 63
Unit cell lengths	104.703, 104.703, 63.073
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	90.500 - 1.350
R-factor	0.15063
Rwork	0.149
R-free	0.17287
RMSD bond length	0.005
RMSD bond angle	1.202
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	90.500	1.370
High resolution limit [Å]	1.350	1.350
Rmerge		0.710
Number of reflections	86291
<I/σ(I)>	29.1	2
Completeness [%]	99.9	99.9
Redundancy	5.2	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIQUID DIFFUSION		293	PEG 3350, Sodium Chloride, Magnesium Chloride