9KVL

Neutron and X-ray joint refined structure of a copper-containing nitrite reductase (C135A mutant) in complex with nitrite

Experimental procedure

Experimental method	LAUE
Source type	SPALLATION SOURCE
Source details	J-PARC MLF BEAMLINE BL-03
Synchrotron site	JPARC MLF
Beamline	BL-03
Temperature [K]	100
Detector technology	DIFFRACTOMETER
Collection date	2020-01-28
Detector	iBIX
Wavelength(s)	2.15-4.89
Spacegroup name	H 3
Unit cell lengths	115.060, 115.060, 84.483
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	13.200 - 1.700
R-factor	0.1564
Rwork	0.156
R-free	0.17180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4yso
RMSD bond length	0.020
RMSD bond angle	1.134
Data reduction software	STARGazer
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	1.790	1.020
High resolution limit [Å]	1.700	1.700	1.000
Rmerge	0.247	0.565	0.330
Rpim	0.096	0.243	0.162
Number of reflections	43445	5851	11171
<I/σ(I)>	8.8	3	4.6
Completeness [%]	94.6	87.1	100
Redundancy	7.3	5.8	5.1
CC(1/2)	0.973	0.778	0.940

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	293	0.1 M acetate buffer pH 4.5, 5.5% (w/v) PEG 4000, and 75 mM CuSO4
1	VAPOR DIFFUSION, SITTING DROP	4.5	293	0.1 M acetate buffer pH 4.5, 5.5% (w/v) PEG 4000, and 75 mM CuSO4