3QSL

Structure of CAE31940 from Bordetella bronchiseptica RB50

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2010-11-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	60.913, 65.026, 160.689
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.000
R-factor	0.19047
Rwork	0.188
R-free	0.23115
Structure solution method	SAD
RMSD bond length	0.017
RMSD bond angle	1.619
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000 (SHELXD)
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.030
High resolution limit [Å]	2.000	2.000
Rmerge	0.083	0.710
Number of reflections	42946
<I/σ(I)>	30.7	2.2
Completeness [%]	97.4	78.6
Redundancy	7.8	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293	0.2M NH4Acetate, 0.1M t-Na Citrate pH5.6, 30% PEG 4K, VAPOR DIFFUSION, SITTING DROP, temperature 293K