3TDE

Crystal structure of S-adenosylmethionine synthetase Rv1392 from Mycobacterium tuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2011-06-30
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97934
Spacegroup name	P 21 21 21
Unit cell lengths	76.880, 85.100, 245.420
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.850
R-factor	0.1654
Rwork	0.164
R-free	0.19390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3rv2
RMSD bond length	0.008
RMSD bond angle	1.230
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	8.270	1.900
High resolution limit [Å]	1.850	5.850	1.850
Rmerge	0.088	0.042	0.444
Number of reflections	137558	2969	9993
<I/σ(I)>	13.77	28.85	3.62
Completeness [%]	99.7	99.9	99.7
Redundancy	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	289	MytuD.01625.a.A1 PS00654 at 19.3 mL against JCSG + H8 focus screen 0.2 M NaCl, 0.1 M BisTris pH 5.2, 20% PEG 3350 with 20% ethylene glycol as cryo-protection reagent, crystal tracking ID 219374b3, VAPOR DIFFUSION, SITTING DROP, temperature 289K