3HVS

Escherichia coli Thiol peroxidase (Tpx) wild type disulfide form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2007-02-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	38.830, 64.005, 137.946
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	69.000 - 1.800
R-factor	0.15202
Rwork	0.146
R-free	0.20993
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	chain A of pdb entry 1QXH
RMSD bond length	0.023
RMSD bond angle	1.885
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP (v9.2)
Refinement software	REFMAC (5.5.0046)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	69.000	1.830
High resolution limit [Å]	1.800	1.800
Number of reflections	28676
<I/σ(I)>	11.7	4.3
Completeness [%]	97.2	91.8
Redundancy	4	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.2	277	20% (w/v) PEG-8000, 0.1 M phosphate citrate, 0.2 M NaCl, pH 4.2, VAPOR DIFFUSION, HANGING DROP, temperature 277K