4WVZ

Crystal structure of artificial crosslinked thiol dioxygenase G95C variant 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	2013-10-05
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.953700
Spacegroup name	P 41 21 2
Unit cell lengths	66.543, 66.543, 376.852
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.914 - 2.090
R-factor	0.1775
Rwork	0.175
R-free	0.21850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tlf
RMSD bond length	0.006
RMSD bond angle	1.002
Data reduction software	XDS
Data scaling software	Aimless (0.3.8)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.050	47.050	2.150
High resolution limit [Å]	2.090	9.110	2.090
Rmerge	0.046	0.016	0.282
Rpim	0.018	0.007	0.157
Total number of observations	359980	4861	14221
Number of reflections	51753
<I/σ(I)>	28.1	66	4.2
Completeness [%]	99.6	98.1	96.9
Redundancy	7	6.2	3.7
CC(1/2)	1.000	1.000	0.915

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.3	291	2.5microl Protein at 18 mg/ml (in 10mM phosphate pH 7.5) was mixed with 1microl of the mother liquor containing 140mM sodiumacetate, PEG 4000 8%, pH 5.3, the reservoir contained 500microl. Cryoprotected with 25% ethylenglycol before freezing.