4D73

X-ray structure of a peroxiredoxin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-04-13
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 21 21 21
Unit cell lengths	41.419, 77.366, 109.751
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.400 - 1.800
R-factor	0.1537
Rwork	0.152
R-free	0.19510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1xiy
RMSD bond length	0.009
RMSD bond angle	1.208
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.400	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.080	0.470
Number of reflections	157758
<I/σ(I)>	12.2	2.6
Completeness [%]	99.4	99.8
Redundancy	4.7	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	PFAOPL109M WAS CRYSTALLIZED BY SITTING DROP VAPOR DIFFUSION AT 277 K WITH A RESERVOIR COMPOSITION OF 0.1 M SODIUM CITRATE PH 5.6, 13 % W/V PEG 4000, AND 18% V/V 2-PROPANOL. CRYSTALLIZATION DROPS CONTAINED 250 NL 15 MG/ML PFAOPL109M MIXED WITH 500 NL RESERVOIR SOLUTION.