6JIE

YaeO bound to Magnesium from Vibrio cholerae O395

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	RRCAT INDUS-2 BEAMLINE PX-BL21
Synchrotron site	RRCAT INDUS-2
Beamline	PX-BL21
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-14
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.979
Spacegroup name	P 1
Unit cell lengths	28.936, 34.356, 42.371
Unit cell angles	90.07, 104.48, 105.49

Refinement procedure

Resolution	19.476 - 1.750
R-factor	0.1686
Rwork	0.166
R-free	0.20850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pno
RMSD bond length	0.015
RMSD bond angle	0.807
Data reduction software	XDS
Data scaling software	Aimless (0.5.14)
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.920	40.920	1.780
High resolution limit [Å]	1.750	9.090	1.750
Rmerge	0.056	0.045	0.294
Total number of observations	48453
Number of reflections	14765	104	678
<I/σ(I)>	15.7
Completeness [%]	96.4	96.3	80.3
Redundancy	3.3	3.1	3.1
CC(1/2)	0.997	0.993	0.912

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.2M Magnesium chloride hexahydrate, 0.1M Tris hydrochloride pH 8.5, 30% (W/V) Polyethylene glycol 4,000.