1OD6

The Crystal Structure of Phosphopantetheine adenylyltransferase from Thermus Thermophilus in complex with 4'-phosphopantetheine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B1
Synchrotron site	SPring-8
Beamline	BL26B1
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2002-12-15
Detector	RIGAKU IMAGE PLATE
Spacegroup name	H 3 2
Unit cell lengths	115.715, 115.715, 115.661
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.800 - 1.500
R-factor	0.196
Rwork	0.196
R-free	0.20050 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qjc
RMSD bond length	0.005
RMSD bond angle	21.700 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.550
High resolution limit [Å]	1.500	1.500
Rmerge	0.040	0.359
Total number of observations	334505 *
Number of reflections	47654
<I/σ(I)>	23.6	8
Completeness [%]	99.3	98.3
Redundancy	10.3	9.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Batch method *	8 *	291 *	PROTEIN WAS CRYSTALLIZED FROM 1.1M LISULF, 100 MM MES, PH 6.25.

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	4.13 (mg/ml)
2	1	drop	Tris-HCl	20 (mM)	pH8.0
3	1	drop		0.2 (M)
4	1	reservoir		1.1 (M)
5	1	reservoir	sodium MES	0.1 (M)	pH6.25