4XFM

Crystal structure of a domain of unknown function (DUF1537) from Pectobacterium atrosepticum (ECA3761), Target EFI-511609, with bound D-threonate, domain swapped dimer

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 1 2 1
Unit cell lengths	153.696, 47.611, 64.142
Unit cell angles	90.00, 107.12, 90.00

Refinement procedure

Resolution	27.919 - 1.550
R-factor	0.1658
Rwork	0.165
R-free	0.19090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xgj
RMSD bond length	0.010
RMSD bond angle	1.269
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]	61.300	61.300	1.580
High resolution limit [Å]	1.550	8.490	1.550
Rmerge	0.049	0.034	0.659
Rpim	0.030	0.024	0.398
Total number of observations	234457	737	11664
Number of reflections	63987
<I/σ(I)>	14	29.4	2.2
Completeness [%]	99.0	60.9	99.1
Redundancy	3.7	2.8	3.7
CC(1/2)	0.998	0.984	0.716

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	Protein (67.0 mg/ml, 10 mM HEPES pH 7.5, 5 mM DTT, 10 mM D-Threonate); Reservoir (MCSG1(F1); 0.1 M Bis-Tris pH 6.5, 20%(w/v) PEG MME 5000); Cryoprotection (80% Reservoir, 20% ethylene glycol)