3IRS

CRYSTAL STRUCTURE OF UNCHARACTERIZED TIM-BARREL PROTEIN BB4693 FROM Bordetella bronchiseptica

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	90
Detector technology	CCD
Collection date	2009-08-19
Detector	ADSC QUANTUM 315
Spacegroup name	C 1 2 1
Unit cell lengths	74.234, 126.775, 85.671
Unit cell angles	90.00, 97.37, 90.00

Refinement procedure

Resolution	20.000 - 1.760
R-factor	0.16953
Rwork	0.168
R-free	0.21411
Structure solution method	SAD
RMSD bond length	0.012
RMSD bond angle	1.357
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SHELX
Refinement software	REFMAC (5.3.0034)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.820
High resolution limit [Å]	1.760	1.760
Rmerge		0.940
Number of reflections	77857
<I/σ(I)>	4.9	0.6
Completeness [%]	99.2	94.7
Redundancy	3.1	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	294	0.1M TRIS-HCL, PH 8.5, 30% PEG4000, 200MM LITHIUM SULFATE, 10% GLYCEROL, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K