1XQ4

Crystal Structure of the Putative ApaA Protein from Bordetella pertussis, Northeast Structural Genomics Target BeR40

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4A
Synchrotron site	NSLS
Beamline	X4A
Temperature [K]	100
Detector technology	CCD
Collection date	2004-08-30
Detector	ADSC QUANTUM 4
Wavelength(s)	0.97878
Spacegroup name	P 21 21 21
Unit cell lengths	78.559, 100.256, 108.108
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.730 - 2.700
R-factor	0.241
Rwork	0.241
R-free	0.28600
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	1.400
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SnB
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.730	2.800
High resolution limit [Å]	2.700	2.700
Rmerge	0.086	0.243
Number of reflections	44550
<I/σ(I)>	14.2	5.3
Completeness [%]		97.3
Redundancy	5	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	10 mM Tris (pH 7.5), 14% PEG 8k, 50 mM KH2PO4, 25 mM Glycine, 5 mM DTT, VAPOR DIFFUSION, HANGING DROP, temperature 277K