7S5O

Crystal structure of Cytochrome c' beta from Nitrosomonas europaea ATCC 19718

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2021-03-11
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	41.790, 88.170, 75.850
Unit cell angles	90.00, 101.62, 90.00

Refinement procedure

Resolution	35.940 - 1.800
R-factor	0.1561
Rwork	0.155
R-free	0.19010
Structure solution method	SAD
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	CRANK2
Refinement software	PHENIX (1.19)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.074	0.031	0.355
Rmeas	0.083	0.034	0.429
Number of reflections	48663	575	2968
<I/σ(I)>	14.69	35.04	2.91
Completeness [%]	97.5	98.1	80.4
Redundancy	4.8	4.72	3.1
CC(1/2)	0.998	0.999	0.865

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.77	287	Calibre Anatrace Top96 screen, condition #30 optimization screen: 100mM sodium acetate HCl pH 4.77, 2245mM ammonium sulfate) + 100mM sodium malonate pH 7.0; NieuA.20425.a.K12.PB00109 at 10mg/ml, tray: 319288 F8; cryo: 7ul reservoir + 14ul 4M ammonium sulfate, 60sec soak; puck hyq3-1, For phasing: Anatrace Top96 screen, optimization screen around condition #30: 100mM Sodium acetate / HCl pH 5.0, 2245mM ammonium sulfate NieuA.20425.a.K12.PB00109 at 10mg/ml; tray: 318611 h8; puck rwi1-1. 3x 360deg were collected at the in-house system at Cu-Kalpha, 1.5418A
1	VAPOR DIFFUSION, SITTING DROP	4.77	287	Calibre Anatrace Top96 screen, condition #30 optimization screen: 100mM sodium acetate HCl pH 4.77, 2245mM ammonium sulfate) + 100mM sodium malonate pH 7.0; NieuA.20425.a.K12.PB00109 at 10mg/ml, tray: 319288 F8; cryo: 7ul reservoir + 14ul 4M ammonium sulfate, 60sec soak; puck hyq3-1, For phasing: Anatrace Top96 screen, optimization screen around condition #30: 100mM Sodium acetate / HCl pH 5.0, 2245mM ammonium sulfate NieuA.20425.a.K12.PB00109 at 10mg/ml; tray: 318611 h8; puck rwi1-1. 3x 360deg were collected at the in-house system at Cu-Kalpha, 1.5418A