2AF3

Phosphotransacetylase from Methanosarcina thermophila soaked with Coenzyme A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X26C
Synchrotron site	NSLS
Beamline	X26C
Temperature [K]	100
Detector technology	CCD
Collection date	2004-05-06
Detector	ADSC QUANTUM 4
Wavelength(s)	1.1
Spacegroup name	I 41
Unit cell lengths	114.469, 114.469, 127.832
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.600
R-factor	0.21915
Rwork	0.215
R-free	0.29017
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qzt
RMSD bond length	0.015
RMSD bond angle	1.610
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.640
High resolution limit [Å]	2.600	2.600
Rmerge	0.066	0.725
Number of reflections	23999
<I/σ(I)>	26.7	3.2
Completeness [%]		91.4
Redundancy	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.4	291	ammonium sulfate, sodium acetate, pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 291K