5K3X

Crystal Structure of the sulfite dehydrogenase, SorT R78K mutant from Sinorhizobium meliloti

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-23
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	73.470, 95.720, 109.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.100 - 1.600
R-factor	0.15644
Rwork	0.155
R-free	0.17962
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pw9
RMSD bond length	0.009
RMSD bond angle	1.501
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.100	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.132	1.057
Number of reflections	102224
<I/σ(I)>	9.6	1.6
Completeness [%]	99.8	99.6
Redundancy	6.8	6.6
CC(1/2)	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M PCB buffer pH 7, 25% PEG1500