6N1O

Oxidized rat cytochrome c mutant (S47E)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2014-03-27
Detector	MAR CCD 130 mm
Wavelength(s)	0.97856
Spacegroup name	P 1
Unit cell lengths	34.705, 52.357, 61.819
Unit cell angles	109.89, 92.66, 91.15

Refinement procedure

Resolution	58.040 - 1.550
R-factor	0.1675
Rwork	0.166
R-free	0.19240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5c0z.pdb
RMSD bond length	0.012
RMSD bond angle	2.344
Data reduction software	XDS
Data scaling software	Aimless (0.1.29)
Phasing software	PHASER (2.5.2)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	58.040	58.040	1.700
High resolution limit [Å]	1.550	3.800	1.550
Rmerge	0.056	0.037	0.296
Rmeas	0.074	0.049	0.398
Rpim	0.048	0.032	0.263
Number of reflections	56969	3923	13436
<I/σ(I)>	7.2
Completeness [%]	96.4	97.7	94.9
Redundancy	2.2	2.2	2.1
CC(1/2)	0.995	0.995	0.862

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	JBS7D5: 47% MPD, 2% tert Butanol