6R2A

Crystal structure of the SucA domain of Mycobacterium smegmatis KGD cocrystallized with succinylphosphonate phosphonoethyl ester (PESP)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-23
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9393
Spacegroup name	P 1 21 1
Unit cell lengths	86.480, 108.020, 120.530
Unit cell angles	90.00, 103.55, 90.00

Refinement procedure

Resolution	40.370 - 1.700
R-factor	0.152
Rwork	0.151
R-free	0.16800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2yid
RMSD bond length	0.010
RMSD bond angle	0.930
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.370	1.790
High resolution limit [Å]	1.700	1.700
Rmerge	0.065	0.458
Rpim	0.042	0.327
Number of reflections	232526	32854
<I/σ(I)>	11.8	2.4
Completeness [%]	98.6	95.7
Redundancy	3.3
CC(1/2)	0.996	0.792

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6	291	2% 2-methyl-2-propanol, 47% MPD