3P3A

Crystal structure of a putative thiosulfate sulfurtransferase from Mycobacterium thermoresistible

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2010-08-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	56.220, 83.370, 146.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.100
R-factor	0.1839
Rwork	0.182
R-free	0.21510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hzu
RMSD bond length	0.019
RMSD bond angle	1.460
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.111	0.023	0.536
Number of reflections	40671	498	2987
<I/σ(I)>	14.82	46.7	4.1
Completeness [%]	98.9	93.6	99.8
Redundancy	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	289	48.2 mg/mL MythA.01241.a.A1 peak2 PS00652 against Emerald BioSystems Wizard III screen condition 13 B1 8% PEG 4000, 0.1 M NaOAc pH 4.6, with 20% ethylene glycol as cryo-protectant, crystal tracking ID 216651b1, VAPOR DIFFUSION, SITTING DROP, temperature 289K