4XG0

Crystal structure of a domain of unknown function (DUF1537) from Bordetella bronchiseptica (BB3215), Target EFI-511620, with bound citrate, domain swapped dimer, space group C2221

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	2014-07-10
Detector	RAYONIX MX225HE
Wavelength(s)	0.9793
Spacegroup name	C 2 2 21
Unit cell lengths	63.064, 92.903, 133.157
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.683 - 1.700
R-factor	0.2006
Rwork	0.199
R-free	0.23650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xfr
RMSD bond length	0.011
RMSD bond angle	1.305
Data reduction software	MOSFLM
Data scaling software	Aimless (0.1.27)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.090	32.090	1.730
High resolution limit [Å]	1.700	9.000	1.700
Rmerge	0.098	0.076	0.904
Rpim	0.038	0.033	0.358
Total number of observations	318618	1366	16560
Number of reflections	43285
<I/σ(I)>	10	17.3	2.1
Completeness [%]	99.8	76.8	100
Redundancy	7.4	5.2	7.3
CC(1/2)	0.998	0.992	0.753

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(H6); 0.8 M Ammonium Sulfate, 0.1 M tri-Sodium Citrate, pH 4); Cryoprotection (80% 1.8 M LiSO4, 20% Reservoir