8H28

Crystal structure of the K87V mutant of cytochrome c' from Shewanella benthica DB6705

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2021-03-22
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.540
Spacegroup name	P 1 21 1
Unit cell lengths	44.773, 68.259, 45.507
Unit cell angles	90.00, 112.04, 90.00

Refinement procedure

Resolution	37.430 - 2.060
R-factor	0.2072
Rwork	0.202
R-free	0.25450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6a3k
RMSD bond length	0.013
RMSD bond angle	1.297
Data reduction software	d*TREK (9.9.9.8 W9DSSI)
Data scaling software	d*TREK (9.9.9.8 W9DSSI)
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1-4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.180	42.180	2.130
High resolution limit [Å]	2.060	4.440	2.060
Rmerge	0.096	0.048	0.466
Rmeas	0.113	0.057	0.547
Total number of observations	56943	5927	5509
Number of reflections	15616	1616	1528
<I/σ(I)>	7	17.8	1.9
Completeness [%]	99.0	99.6	97.9
Redundancy	3.62	3.59	3.61

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	400 mM sodium phosphate monobasic / 1600 mM potassium phosphate dibasic, 100 mM imidazole / hydrochloric acid pH 8.0, and 200 mM sodium chloride