6GBB

Copper nitrite reductase from Achromobacter cycloclastes: large cell polymorph 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	97.747, 97.747, 97.747
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.470 - 1.480
R-factor	0.2056
Rwork	0.204
R-free	0.22770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5i6k
RMSD bond length	0.012
RMSD bond angle	1.623
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.470	1.510
High resolution limit [Å]	1.480	1.480
Number of reflections	51981	2561
<I/σ(I)>	1.57	0.12
Completeness [%]	100.0	100
Redundancy	358	137
CC(1/2)	0.995	0.487

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 2.5 M ammonium sulphate, 0.1 M sodium citrate pH 4.5 buffer, in a ratio of 1:3 and mixed by vortexing for 60 seconds. Microcrystals with a diameter of 5-15 microns grew at room temperature over a period of 4-6 days.