4V12

Crystal structure of the MSMEG_6754 dehydratase from Mycobacterium smegmatis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-05
Detector	ADSC CCD
Spacegroup name	P 41 21 2
Unit cell lengths	84.390, 84.390, 122.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.297 - 1.500
R-factor	0.1596
Rwork	0.159
R-free	0.17760
Structure solution method	SAD
Starting model (for MR)	NONE
RMSD bond length	0.009
RMSD bond angle	1.161
Phasing software	PHENIX
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.600
High resolution limit [Å]	1.500	1.500
Rmerge	0.050	0.690
Number of reflections	70527
<I/σ(I)>	24.8	2.2
Completeness [%]	99.0	98.4
Redundancy	5.6	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1				0.1 M BIS-TRIS PH 6.5, 45% V/V POLYPROPYLENE GLYCOL P 400