3TJJ

Crystal structure of human peroxiredoxin IV C245A mutant in sulfenylated form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	CCD
Collection date	2010-07-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9793
Spacegroup name	C 1 2 1
Unit cell lengths	108.746, 140.046, 96.282
Unit cell angles	90.00, 103.18, 90.00

Refinement procedure

Resolution	42.710 - 1.910
R-factor	0.15808
Rwork	0.156
R-free	0.18947
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2pn8
RMSD bond length	0.017
RMSD bond angle	1.470
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	PHASER
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.710	1.980
High resolution limit [Å]	1.910	1.910
Rmerge	0.034	0.387
Number of reflections	103152
<I/σ(I)>	11.7	1.6
Completeness [%]	95.2	95.8
Redundancy	2.1	2.08

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	0.1 M HEPES, 10% w/v PEG8000, 8% v/v ethylene glycol, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K