2OWS

Crystal structure of Bordetella pertussis holo ferric binding protein bound with two synergistic oxalate anions

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL1-5
Synchrotron site	SSRL
Beamline	BL1-5
Temperature [K]	100
Detector technology	CCD
Collection date	2006-02-07
Detector	ADSC QUANTUM 4
Wavelength(s)	0.97944
Spacegroup name	P 21 21 21
Unit cell lengths	59.237, 71.453, 74.977
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.740 - 1.490
R-factor	0.18529
Rwork	0.184
R-free	0.20808
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.238
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.540
High resolution limit [Å]	1.490	1.490
Rmerge	0.043	0.184
Number of reflections	48404
<I/σ(I)>	13.2	4.3
Completeness [%]	91.6	86.1
Redundancy	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	294.15	26% PEG 2000, 0.1M MES, 3.6 mM oxalate , VAPOR DIFFUSION, HANGING DROP, temperature 294.15K