7QQ2

CRYSTAL STRUCTURE OF AS-ISOLATED S321M MUTANT OF THREE-DOMAIN HEME-CU NITRITE REDUCTASE FROM RALSTONIA PICKETTII

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-29
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.91260
Spacegroup name	I 21 3
Unit cell lengths	180.140, 180.140, 180.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.650 - 2.100
R-factor	0.1551
Rwork	0.153
R-free	0.18610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ziy
RMSD bond length	0.013
RMSD bond angle	1.933
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	73.650	73.540	2.160
High resolution limit [Å]	2.100	8.910	2.100
Rmerge	0.114	0.035	1.011
Rmeas	0.129	0.040	1.141
Rpim	0.060	0.018	0.522
Number of reflections	56514	803	4641
<I/σ(I)>	8.1	24.4	1.5
Completeness [%]	100.0	99.6	100
Redundancy	4.6	4.5	4.7
CC(1/2)	0.996	0.998	0.546

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% PEG 3350