7R2U

CRYSTAL STRUCTURE OF AS-ISOLATED Q262N MUTANT OF THREE-DOMAIN HEME-CU NITRITE REDUCTASE FROM RALSTONIA PICKETTII

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	2021-03-10
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.99990
Spacegroup name	H 3
Unit cell lengths	127.650, 127.650, 86.290
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.630 - 1.500
R-factor	0.1076
Rwork	0.105
R-free	0.15280
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3ziy
RMSD bond length	0.018
RMSD bond angle	2.052
Data reduction software	xia2
Data scaling software	Aimless (0.7.4)
Phasing software	AutoProcess
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.630	37.610	1.530
High resolution limit [Å]	1.500	8.220	1.500
Rmerge	0.108	0.067	1.324
Rmeas	0.121	0.075	1.481
Rpim	0.054	0.033	0.659
Number of reflections	83956	514	4161
<I/σ(I)>	8.3	23.7	1.2
Completeness [%]	100.0	99.2	100
Redundancy	5	5	5
CC(1/2)	0.996	0.993	0.431

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.7	277	100 mM bis-tris propane pH 7.7, 200 mM sodium citrate, and 22% PEG3350