3IVC

Crystal structure of pantothenate synthetase in complex with 2-(2-((benzofuran-2-ylmethoxy)carbonyl)-5-methoxy-1H-indol-1-yl)acetic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2008-10-16
Detector	ADSC QUANTUM 4
Wavelength(s)	0.93
Spacegroup name	P 1 21 1
Unit cell lengths	49.190, 69.960, 82.170
Unit cell angles	90.00, 100.25, 90.00

Refinement procedure

Resolution	35.000 - 2.130
Rwork	0.165
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3cow
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASES
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.000	2.250
High resolution limit [Å]	2.130	2.130
Rmerge	0.051	0.265
Number of reflections	29230
<I/σ(I)>	11.9	3.6
Completeness [%]	95.6	93.1
Redundancy	2.6	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	12% PEG3000, 150 mM Li2SO4, 0.1 M imidazole, 2% ethanol, 10% glycerol, 20 mM MgCl2, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K