4K1F

Crystal structure of reduced tryparedoxin peroxidase from leishmania major at 2.34 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-03-14
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1
Spacegroup name	C 2 2 21
Unit cell lengths	111.811, 226.203, 91.719
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	113.100 - 2.340
R-factor	0.1963
Rwork	0.194
R-free	0.24670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tue
RMSD bond length	0.015
RMSD bond angle	1.530
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	113.100	113.100	2.480
High resolution limit [Å]	2.340	6.940	2.340
Rmerge	0.162	1.070	1.070
Rmeas		0.041	1.189
Number of reflections	49113	2023	7500
<I/σ(I)>	10.26	35.09	1.65
Completeness [%]	98.9	99	94.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	294	20% PEG 3350, 0.2M NaSO4, 0.1M TRIS-HCl, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 294K