3GKK

Insights into the Alkyl Peroxide Reduction Activity of Xanthomonas campestris Bacterioferritin Comigratory Protein from the Trapped Intermediate/Ligand Complex Structures

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13C1
Synchrotron site	NSRRC
Beamline	BL13C1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-11-20
Detector	ADSC QUANTUM 210
Wavelength(s)	0.97622
Spacegroup name	P 1 21 1
Unit cell lengths	34.835, 54.646, 36.645
Unit cell angles	90.00, 108.23, 90.00

Refinement procedure

Resolution	30.000 - 1.830
R-factor	0.179
Rwork	0.179
R-free	0.22800
Structure solution method	MAD
RMSD bond length	0.005
RMSD bond angle	1.328
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.900
High resolution limit [Å]	1.830	1.830
Rmerge	0.085	0.456
Number of reflections	11378
<I/σ(I)>	12.35	12.35
Completeness [%]	98.9	99.5
Redundancy	2.8	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	2mM DTT, 2M AMMONIUM SULPHATE, 0.2M NaCl, 0.1M CACODYLATE, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	2mM DTT, 2M AMMONIUM SULPHATE, 0.2M NaCl, 0.1M CACODYLATE, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K