2XAT

COMPLEX OF THE HEXAPEPTIDE XENOBIOTIC ACETYLTRANSFERASE WITH CHLORAMPHENICOL AND DESULFO-COENZYME A

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	295
Detector technology	AREA DETECTOR
Collection date	1997-08
Detector	SIEMENS
Spacegroup name	P 41 3 2
Unit cell lengths	154.800, 154.800, 154.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 3.200
R-factor	0.213
Rwork	0.213
R-free	0.25500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	26.900 *
Data reduction software	XENGEN
Data scaling software	XENGEN
Phasing software	PHASES
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.000	3.300
High resolution limit [Å]	3.200	3.200
Rmerge	0.094	0.225
Total number of observations	42067 *
Number of reflections	10328
<I/σ(I)>	10.9	4.9
Completeness [%]	94.0	82
Redundancy	3.8	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	8.5		10-20% POLYETHYLENEGLYCOL MONOMETHYL ETHER 2000, 100 MM TRIS, PH 8.5, 10 MM NICL2, 2 MM CHLORAMPHENICOL, 50 MM DESULFO-COA

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	mPEG2000	10-20 (%)
2	1	reservoir	Tris-HCl	100 (mM)
3	1	reservoir		10 (mM)