2V2G

Crystal Structure of the C45S mutant of the Peroxiredoxin 6 of Arenicola Marina. Monoclinic form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	100
Detector technology	CCD
Collection date	2006-07-01
Detector	MARRESEARCH
Spacegroup name	C 1 2 1
Unit cell lengths	127.246, 83.226, 98.349
Unit cell angles	90.00, 100.71, 90.00

Refinement procedure

Resolution	13.960 - 1.600
R-factor	0.162
Rwork	0.160
R-free	0.19700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	SUPERPOSITION OF PDB ENTRIES 1HD2 1NM3 1PRX 1QMV 1QQ2 1QXH 1TP9 1WE0 1X0R 1XCC 1ZYE 2CV4 2FEG
RMSD bond length	0.019
RMSD bond angle	1.773
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	14.000	1.700
High resolution limit [Å]	1.600	1.600
Rmerge	0.060	0.620
Number of reflections	131708
<I/σ(I)>	13.1	2.2
Completeness [%]	99.2	99.2
Redundancy	3.7	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.5		RESERVOIR : BIS-TRIS 0.1M PH 5.5, PEG3350 25%(W/V), DTT 0.001M, AMMONIUM SULFATE 0.1M DROP 1UL PROTEIN AND 1 UL RESERVOIR