3IPL

CRYSTAL STRUCTURE OF o-succinylbenzoic acid-CoA ligase FROM Staphylococcus aureus subsp. aureus Mu50

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	90
Detector technology	CCD
Collection date	2009-07-23
Detector	ADSC QUANTUM 315
Spacegroup name	C 1 2 1
Unit cell lengths	199.509, 65.425, 114.956
Unit cell angles	90.00, 100.05, 90.00

Refinement procedure

Resolution	20.000 - 2.300
R-factor	0.18575
Rwork	0.185
R-free	0.24146
Structure solution method	SAD
RMSD bond length	0.009
RMSD bond angle	1.292
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SHELX
Refinement software	REFMAC (5.3.0034)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.380
High resolution limit [Å]	2.300	2.300
Rmerge		0.890
Number of reflections	65021
<I/σ(I)>	4.2	0.7
Completeness [%]	99.6	99.8
Redundancy	1.9	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	294	0.1M BIS-TRIS, PH 5.5, 200MM LITHIUM SULFATE, 25% PEG3350, 10% GLYCEROL, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K