3NMJ

Crystal structure of a nickel mediated dimer for the phenanthroline-modified cytochrome cb562 variant, MBP-Phen2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-07-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 65
Unit cell lengths	99.291, 99.291, 109.317
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	85.990 - 3.100
R-factor	0.1963
Rwork	0.193
R-free	0.23820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.742
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.9)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	85.990	85.989	3.270
High resolution limit [Å]	3.100	9.800	3.100
Rmerge		0.052	0.433
Total number of observations		3508	15850
Number of reflections	11200
<I/σ(I)>	8	8.8	1.4
Completeness [%]	100.0	99.8	100
Redundancy	9.9	9.3	9.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	30% PEG 400, 0.1 M Tris, 0.2 ammonium sulfate, 6.2 mM nickel sulfate, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K