6R2C

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-03-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97895
Spacegroup name	P 1
Unit cell lengths	81.390, 83.960, 160.680
Unit cell angles	99.54, 98.78, 100.89

Refinement procedure

Resolution	21.070 - 2.090
R-factor	0.233
Rwork	0.232
R-free	0.24600
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2yic
RMSD bond length	0.009
RMSD bond angle	0.940
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	REFMAC
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.480	2.120
High resolution limit [Å]	2.090	2.090
Rmerge	0.070	0.565
Rpim	0.048	0.399
Number of reflections	233909	11533
<I/σ(I)>	10	2.2
Completeness [%]	97.4	96.4
Redundancy	2.9	2.8
CC(1/2)	0.997	0.830

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	60% MPD, 22.5 mM Na acetate