4EYE

Crystal structure of a probable oxidoreductase from Mycobacterium abscessus solved by iodide ion SAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-04-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	78.640, 46.340, 84.130
Unit cell angles	90.00, 93.14, 90.00

Refinement procedure

Resolution	50.000 - 2.100
R-factor	0.1875
Rwork	0.185
R-free	0.23450
Structure solution method	SAD
RMSD bond length	0.012
RMSD bond angle	1.433
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	9.390	2.150
High resolution limit [Å]	2.100	6.640	2.100
Rmerge	0.072	0.044	0.470
Number of reflections	35731	771	2598
<I/σ(I)>	17.46	37.17	4
Completeness [%]	99.8	100	100
Redundancy	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	MyabA.01189.a.A1 PS00933 at 28 mg/mL supplemented with 0.5 M KI against Morpheus screen condition D4, 12.5% PEG 1000, 12.5% PEG 3350, 12.5% MPD, 0.1 M MES/imidazole pH 6.5, 0.02 M alcohols, crystal tracking ID 233762d4, VAPOR DIFFUSION, SITTING DROP, temperature 289K