3RV2

Crystal structure of S-adenosylmethionine synthetase from Mycobacterium marinum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-04-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97740
Spacegroup name	P 21 21 2
Unit cell lengths	77.600, 196.230, 59.660
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.000
R-factor	0.1566
Rwork	0.155
R-free	0.18700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3iml
RMSD bond length	0.015
RMSD bond angle	1.381
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		2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.043	0.013	0.168
Number of reflections	61471	799	3871
<I/σ(I)>	29.7	71.8	7.62
Completeness [%]	98.3	98.6	84.7
Redundancy	5.8		4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	MymaA.01625.a.A1 PW30103 at 40.19 mg/mL against JCSG+ screen condition E11, 0.16 M calcium acetate, 80 mM sodium cacodylate pH 6.5, 14.4% PEG 8000, 20% glycerol and 25% ethylene glycol as additional cryo-protectant, crystal tracking ID 220762e11, VAPOR DIFFUSION, SITTING DROP, temperature 289K