7ZCQ

Nitrite-bound MSOX movie series dataset 25 (20 MGy) of the copper nitrite reductase from Bradyrhizobium sp. ORS 375 (two-domain) - NO/water intermediate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-09
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.99999
Spacegroup name	P 21 3
Unit cell lengths	107.042, 107.042, 107.042
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	75.690 - 1.350
R-factor	0.13251
Rwork	0.131
R-free	0.15720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7zcp
RMSD bond length	0.018
RMSD bond angle	2.218
Data reduction software	xia2
Data scaling software	xia2
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	75.690	1.340
High resolution limit [Å]	1.320	1.320
Rpim	0.044	0.715
Number of reflections	95644	4716
<I/σ(I)>	7	0.2
Completeness [%]	99.9	99.9
Redundancy	6.2	6.1
CC(1/2)	0.998	0.383

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	297	1.8 M (NH4)2SO2 and 50mM HEPES buffer pH 5