1QXH

Crystal Structure of Escherichia coli Thiol Peroxidase in the Oxidized State

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 6B
Synchrotron site	PAL/PLS
Beamline	6B
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2002-07-08
Detector	MACSCIENCE
Wavelength(s)	1.12714
Spacegroup name	P 21 21 21
Unit cell lengths	38.654, 58.428, 127.686
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.020 - 2.200
R-factor	0.188 *
Rwork	0.191
R-free	0.24600 *
Structure solution method	MIRAS
RMSD bond length	0.005
RMSD bond angle	25.000 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.063	0.210 *
Total number of observations	51963 *
Number of reflections	15120	1429 *
<I/σ(I)>	16.2	8.5
Completeness [%]	99.0	99.4
Redundancy	3.4	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	PEG 4000, iso-propyl alcohol, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG4000	10 (%)
2	1	reservoir	2-propyl alcohol	20 (%)
3	1	reservoir	sodium HEPES	50 (mM)	pH7.
4	1	drop	protein	10 (mg/ml)