4TLF

Crystal structure of Thiol dioxygenase from Pseudomonas aeruginosa

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	93
Detector technology	CCD
Collection date	2013-03-09
Detector	ADSC QUANTUM 1
Wavelength(s)	0.9537
Spacegroup name	P 41 21 2
Unit cell lengths	66.942, 66.942, 377.354
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.302 - 2.137
R-factor	0.2007
Rwork	0.198
R-free	0.25070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3uss
RMSD bond length	0.009
RMSD bond angle	1.168
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	377.354	47.169	2.250
High resolution limit [Å]	2.137	6.760	2.140
Rmerge		0.061	0.371
Rmeas	0.122
Rpim	0.034	0.019	0.115
Total number of observations	665020	21417	92078
Number of reflections	49221
<I/σ(I)>	16.5	24.7	7.7
Completeness [%]	99.8	99.2	98.7
Redundancy	13.5	11.8	13.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.7	291	200mM sodium acetate, 8% PEG 4000