3NMI

Crystal structure of the phenanthroline-modified cytochrome cb562 variant, MBP-Phen2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-05-16
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.9794
Spacegroup name	C 1 2 1
Unit cell lengths	88.290, 91.787, 130.637
Unit cell angles	90.00, 107.99, 90.00

Refinement procedure

Resolution	43.050 - 2.010
R-factor	0.2003
Rwork	0.198
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.985
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	124.248	43.050	2.120
High resolution limit [Å]	2.010	6.360	2.010
Rmerge		0.028	0.237
Total number of observations		8215	42178
Number of reflections	65484
<I/σ(I)>	17.2	22	1.7
Completeness [%]	99.3	93.9	99.7
Redundancy	4.4	4.1	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	2.8 M sodium acetate, pH 7, VAPOR DIFFUSION, SITTING DROP, temperature 298K