4XFR

Crystal structure of a domain of unknown function (DUF1537) from Bordetella bronchiseptica (BB3215), Target EFI-511620, with bound citrate, domain swapped dimer, space group P6522

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-12
Detector	RAYONIX MX225HE
Wavelength(s)	0.9793
Spacegroup name	P 65 2 2
Unit cell lengths	77.637, 77.637, 479.012
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.550 - 2.000
R-factor	0.1912
Rwork	0.188
R-free	0.24330
Structure solution method	SAD
RMSD bond length	0.013
RMSD bond angle	1.408
Data scaling software	Aimless (0.1.27)
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	479.010	479.010	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.089	0.044	0.807
Rpim	0.019	0.008	0.246
Total number of observations	1194531	25952	35606
Number of reflections	59286
<I/σ(I)>	24.1	68.9	2.6
Completeness [%]	99.2	99.5	94
Redundancy	20.1	29.3	8.8
CC(1/2)	0.999	0.999	0.718

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	298	Protein (39.6 mg/ml, 10 mM HEPES pH 7.5, 5 mM DTT,); Reservoir (MCSG2(A9); 0.1 M tri-Sodium Citrate pH 5, 20 %(w/v) PEG 6000); Cryoprotection (80% Reservoir, 20% ethylene glycol)