4G5F

Pantothenate synthetase in complex with racemate (2S)-2,3-DIHYDRO-1,4-BENZODIOXINE-2-CARBOXYLIC ACID and (2R)-2,3-DIHYDRO-1,4-BENZODIOXINE-2-CARBOXYLIC ACID

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Wavelength(s)	0.97
Spacegroup name	P 1 21 1
Unit cell lengths	48.410, 70.990, 81.680
Unit cell angles	90.00, 99.58, 90.00

Refinement procedure

Resolution	47.730 - 2.330
R-factor	0.17382
Rwork	0.170
R-free	0.23990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3cov
RMSD bond length	0.018
RMSD bond angle	1.661
Refinement software	REFMAC (5.5.0088)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.730	2.460
High resolution limit [Å]	2.330	2.330
Rmerge	0.113	0.477
Number of reflections	23179
<I/σ(I)>	7.5	2.6
Completeness [%]	98.6	90.7
Redundancy	3.6	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	11-14% w/v PEG3000, 150 mM lithium sulfate, 100 mM imidazole, 2% v/v ethanol, 10% v/v glycerol, 20 mM magnesium chloride, pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 293K