4FZJ

Pantothenate synthetase in complex with 1,3-DIMETHYL-1H-THIENO[2,3-C]PYRAZOLE-5-CARBOXYLIC ACID

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-07-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97
Spacegroup name	P 1 21 1
Unit cell lengths	48.290, 70.900, 81.830
Unit cell angles	90.00, 99.54, 90.00

Refinement procedure

Resolution	53.260 - 1.630
R-factor	0.16964
Rwork	0.167
R-free	0.20950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.025
RMSD bond angle	2.133
Refinement software	REFMAC (5.5.0088)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.260	1.720
High resolution limit [Å]	1.630	1.630
Rmerge	0.073	0.596
Number of reflections	66694
<I/σ(I)>	8.2	1.8
Completeness [%]	98.2	98.4
Redundancy	2.6	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	10-15% PEG3000, 150 mM Li2SO4, 0.1 M imidazole, 2% ethanol, 10% glycerol, 20 mM MgCl2, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K