3OT4

Structure and Catalytic Mechanism of Bordetella bronchiseptica nicF

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	OXFORD DIFFRACTION ENHANCE ULTRA
Temperature [K]	120
Detector technology	CCD
Collection date	2010-09-06
Detector	OXFORD RUBY CCD
Wavelength(s)	1.54
Spacegroup name	H 3
Unit cell lengths	157.560, 157.560, 198.480
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	12.010 - 2.400
R-factor	0.24201
Rwork	0.241
R-free	0.31097
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nba
RMSD bond length	0.015
RMSD bond angle	1.563
Data reduction software	CrysalisPro
Data scaling software	CrysalisPro
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	12.010	2.520
High resolution limit [Å]	2.400	2.400
Number of reflections	68504
<I/σ(I)>	9.78	2.9
Completeness [%]	91.7	67.5
Redundancy	2.2	1.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	0.1 M cacodylic acid, 0.2 M ammonium acetate, 30% PEG-8000, 10 mg/mL protein in 10% glycerol, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K