6GBY

Copper nitrite reductase from Achromobacter cycloclastes: non-polymorph separated dataset 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	298
Detector technology	PIXEL
Collection date	2018-01-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9686
Spacegroup name	P 21 3
Unit cell lengths	96.870, 96.870, 96.870
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.210 - 1.480
R-factor	0.2371
Rwork	0.235
R-free	0.27645
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5i6k
RMSD bond length	0.012
RMSD bond angle	1.598
Data reduction software	DIALS
Data scaling software	DIALS
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.210	1.510
High resolution limit [Å]	1.480	1.480
Number of reflections	50616
<I/σ(I)>	1.88	0.15
Completeness [%]	100.0	100
Redundancy	927	302
CC(1/2)	0.997	0.552

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	4.5	298	Batch microcrystals were prepared by rapidly mixing 20 mg/ml AcNiR in 20mM Tris, pH 7.5 with a solution containing 2.5M ammonium sulphate, 0.1M sodium citrate pH 4.5 - in a ratio of 1:3 and mixed by vortexing for 60s. Microcrystals with a diameter of 5-15 microns grew at room temperature over a periof of 4-6 days