4V2L

Crystallographic structure of thioredoxin from Litopenaeus vannamei: Radiation damage effect at 3.4 MGy, focused in disulfide bonds.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-05-23
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 32 1 2
Unit cell lengths	57.182, 57.182, 117.619
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	27.782 - 1.650
R-factor	0.1872
Rwork	0.185
R-free	0.22390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3zzx
RMSD bond length	0.007
RMSD bond angle	0.991
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.590	1.720
High resolution limit [Å]	1.650	1.650
Rmerge	0.040	0.430
Number of reflections	26586
<I/σ(I)>	15.9	2.4
Completeness [%]	99.9	99.8
Redundancy	3.3	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		4.6		2.0 M AMMONIUM SULPHATE, 0.1 M SODIUM ACETATE, PH 4.6