1XAT

STRUCTURE OF THE HEXAPEPTIDE XENOBIOTIC ACETYLTRANSFERASE FROM PSEUDOMONAS AERUGINOSA

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	0.221
Rwork	0.221
R-free	0.25900
Structure solution method	MIR
RMSD bond length	0.009
RMSD bond angle	27.100 *
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	0.078	0.165
Total number of observations	34784 *
Number of reflections	10448
<I/σ(I)>	13.6	8
Completeness [%]	95.1	91.1
Redundancy	3.2	2.9

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

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)