9KVM

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

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]	298
Detector technology	DIFFRACTOMETER
Collection date	2021-05-13
Detector	iBIX
Wavelength(s)	2.44-5.28
Spacegroup name	H 3
Unit cell lengths	116.172, 116.172, 85.612
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	12.900 - 1.900
Rwork	0.146
R-free	0.18300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4yso
RMSD bond length	0.022
RMSD bond angle	1.175
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	2.000	1.220
High resolution limit [Å]	1.900	1.900	1.200
Rmerge	0.264	0.890	0.900
Rpim	0.108	0.428	0.253
Number of reflections	33212	4926	6689
<I/σ(I)>	6.5	1.7	1.7
Completeness [%]	97.7	99.5	100
Redundancy	6.8	5.1	5
CC(1/2)	0.975	0.527	0.701

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